-
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,1... Molecule
InChIKey HCXVJBMSMIARIN-PHZDYDNGSA-N Molecular Formula C29H48O
Related Dataset(s)
- Stigmasterol 900MHz 400MHz CDCl3 NMR data[Stigmasterol_13CNMR_CDCl3_400MHz.jdx]
- Stigmasterol 900MHz 400MHz CDCl3 NMR data[Stigmasterol_STIG02_13CdeptQ.jdx]
- Stigmasterol 900MHz 400MHz CDCl3 NMR data[Stigmasterol_13CNMR_3540ug200ul_CDCl3_400MHz.jdf]
- Stigmasterol 900MHz 400MHz CDCl3 NMR data[Stigmasterol_STIG02_gCOSY.jdx]
- Stigmasterol 900MHz 400MHz CDCl3 NMR data[Stigmasterol_STIG02_gHSQC.jdx]
- Stigmasterol 900MHz 400MHz CDCl3 NMR data[5_Stigmasterol_STIG02_gHMBC]
- Stigmasterol 900MHz 400MHz CDCl3 NMR data[Stigmasterol_STIG02_1H.jdx]
- Stigmasterol 900MHz 400MHz CDCl3 NMR data[1_Stigmasterol_STIG02_1H]
- STIGMASTEROL; EI-B; MS
- Stigmasterol 900MHz 400MHz CDCl3 NMR data[2_Stigmasterol_STIG02_gCOSY]
- STIGMASTEROL; EI-B; MS
- STIGMASTEROL; EI-B; MS
- Stigmasterol 900MHz 400MHz CDCl3 NMR data[4_Stigmasterol_STIG02_HSQC]
- STIGMASTEROL; EI-B; MS
- Stigmasterol 900MHz 400MHz CDCl3 NMR data[Stigmasterol_qHNMR_CDCl3_400MHz.jdx]
- Stigmasterol 900MHz 400MHz CDCl3 NMR data[Stigmasterol_qHNMR_3540ug200ul_CDCl3_400MHz.jdf]
- Stigmasterol 900MHz 400MHz CDCl3 NMR data[Stigmasterol_STIG02_HMBC.jdx]
- Stigmasterol 900MHz 400MHz CDCl3 NMR data[3_Stigmasterol_STIG02_13CdeptQ]
-
(4-methoxyphenyl)methanamine Molecule
InChIKey IDPURXSQCKYKIJ-UHFFFAOYSA-N Molecular Formula C8H11NO
Related Dataset(s)
- 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- 4-METHOXYBENZYLAMINE; EI-B; MS
- 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
- 4-METHOXYBENZYLAMINE; EI-B; MS
- 1H--1H correlation spectroscopy (1H-1H COSY)
-
(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene Molecule
InChIKey XMGQYMWWDOXHJM-JTQLQIEISA-N Molecular Formula C10H16
Related Dataset(s)
-
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol Molecule
InChIKey LOUPRKONTZGTKE-UHFFFAOYSA-N Molecular Formula C20H24N2O2
Related Dataset(s)
- Quinine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+
- Quinine; LC-ESI-QTOF; MS; POSITIVE
- Quinine; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+
- Quinine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+
- Quinidine; LC-ESI-QTOF; MS2
- Quinine; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+
- Quinidine anhydrous; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
- Quinine; LC-APCI-QTOF; MS; POSITIVE
- Quinine; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
- Quinine; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+
- Quinine; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
- Quinine; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
- Quinine; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+
- Outreach_4_2_quinine_standard_05_31_2024[1]
- Quinine; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
- Quinine; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+
- Quinine; LC-ESI-QTOF; MS; NEGATIVE
- Quinine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+
- SI_Outreach_4_2_quinine_standard_05_31_2024[1]
-
(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one Molecule
InChIKey ULDHMXUKGWMISQ-SECBINFHSA-N
Related Dataset(s)
- (-)-Carvone[2]
- (-)-Carvone[6]
- (-)-Carvone[1]
- (-)-Carvone[3]
- (-)-Carvone[4]
- (-)-Carvone[5]
- (R)-2-METHYL-5-(1-METHYLETHENYL)-2-CYCLOHEXEN-1-ONE; EI-B; MS
- (-)-Carvone[3]
- R-(-)-Carvone; ESI-QTOF; MS2; CE: 20; [M+H]+
- (-)-Carvone[1]
- (-)-Carvone[6]
- R-(-)-Carvone; ESI-QTOF; MS2; CE: 10; [M+H]+
- (-)-Carvone[4]
- (-)-Carvone[2]
- (-)-Carvone[5]
-
(9Z,12Z)-octadeca-9,12-dienoic acid Molecule
InChIKey OYHQOLUKZRVURQ-HZJYTTRNSA-N Molecular Formula C18H32O2
Related Dataset(s)
- Linoleic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+HCOOH-H]-
- Linoleic acid; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
- Linoleic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-
- Linoleic acid 400 MHz in CDCl3 NMR data[LinoleicAcid_4462ug200uL_CDCl3_HSQC_400MHz_Jeol.jdf]
- alpha-LA-[d14]; LC-ESI-QTOF; MS2; CE: 10.0; R=N/A; [M-H]-
- Linoleic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
- Linoleic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]-
- Linoleic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
- Linoleic acid 400 MHz in CDCl3 NMR data[LinoleicAcid_4462ug200uL_CDCl3_1H_400MHz_JDX.jdx]
- Linoleic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-
- Linoleic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
- Linoleic acid; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
- alpha-LA-[d14]; LC-ESI-QTOF; MS2; CE: 20.0; R=N/A; [M-H]-
- Linoleic acid 400 MHz in CDCl3 NMR data[LinoleicAcid_4462ug200uL_CDCl3_HMBC_400MHz_JDX.jdx]
- Linoleic acid; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
- Linoleic acid 400 MHz in CDCl3 NMR data[LinoleicAcid_4462ug200uL_CDCl3_COSY_400MHz_Jeol.jdf]
- Linoleic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
- 9Z,12Z-Linoleic acid (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
- Linoleic acid; FAB-EBEB; MS2; m/z: 279.23; [M-H]-
- Linoleic acid; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
- Linoleic acid; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
- 9Z,12Z-Linoleic acid (NMR); LC-ESI-QTOF; MS
- 9Z,12Z-Linoleic acid (NMR); LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
- Linoleic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
- Linoleic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]-
- alpha-LA-[d14]; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [M-H]-
- Linoleic acid; GC-EI-TOF; MS; 1 TMS; BP:95
- Linoleic acid; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
- alpha-LA-[d14]; LC-ESI-QTOF; MS2; CE: 30.0; R=N/A; [M-H]-
- Linoleic acid 400 MHz in CDCl3 NMR data[LinoleicAcid_4462ug200uL_CDCl3_1H_400MHz_Jeol.jdf]
- Linoleic acid; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
- Linoleic acid; GC-EI-TOF; MS; 1 TMS; BP:73
- Linoleic acid; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
- Linoleic acid 400 MHz in CDCl3 NMR data[LinoleicAcid_4462ug200uL_CDCl3_HMBC_400MHz_Jeol.jdf]
- 9Z,12Z-Linoleic acid (NMR); LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
- Linoleic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
- Linoleic acid; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
- Linoleic acid 400 MHz in CDCl3 NMR data[LinoleicAcid_4462ug200uL_CDCl3_13C_400MHz_Jeol.jdf]
- Linoleic acid 400 MHz in CDCl3 NMR data[LinoleicAcid_4462ug200uL_CDCl3_HSQC_400MHz_JDX.jdx]
- alpha-LA-[d14]; LC-ESI-QFT; MS2; CE: 40.0; R=30.000; [M-H]-
- Linoleic acid; LC-ESI-IT; MS2; m/z: 279.3; [M-H]-
- Linoleic acid; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
- Linoleic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
- Linoleic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
- Linoleic acid; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
- alpha-LA-[d14]; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]-
- 9Z,12Z-Linoleic acid (NMR); LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-
- Linoleic acid 400 MHz in CDCl3 NMR data.
- Linoleic acid 400 MHz in CDCl3 NMR data[LinoleicAcid_4462ug200uL_CDCl3_COSY_400MHz_JDX.jdx]
-
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid Molecule
InChIKey QAIPRVGONGVQAS-DUXPYHPUSA-N Molecular Formula C9H8O4
Related Dataset(s)
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- Caffeic acid; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- Caffeic acid 400 MHz in DMSOd6 NMR data[CaffeicAcid_3080ug200uL_DMSOd6_13CNMR_400MHz_Jeol.jdf]
- trans-Caffeate, 3,4-Dihydroxybenzeneacrylic acid, Caffeic acid, 3,4-Dihydroxycinnamic acid, 3-(3,4-Dihydroxyphenyl)propenoic acid; LC-ESI-QQ; MS2
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- trans-Caffeate, 3,4-Dihydroxybenzeneacrylic acid, Caffeic acid, 3,4-Dihydroxycinnamic acid, 3-(3,4-Dihydroxyphenyl)propenoic acid; LC-ESI-QQ; MS2
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- Caffeic acid; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
- Caffeic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- Caffeic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
- Caffeic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
- Caffeic acid 400 MHz in DMSOd6 NMR data[CaffeicAcid_3080ug200uL_DMSOd6_COSY_400MHz_JDX.jdx]
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- Caffeic acid; LC-ESI-QTOF; MS; NEGATIVE
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- trans-Caffeate, 3,4-Dihydroxybenzeneacrylic acid, Caffeic acid, 3,4-Dihydroxycinnamic acid, 3-(3,4-Dihydroxyphenyl)propenoic acid; LC-ESI-QQ; MS2
- Caffeic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
- Caffeic acid 400 MHz in DMSOd6 NMR data[CaffeicAcid_3080ug200uL_DMSOd6_HMBC_400MHz_Jeol.jdf]
- (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid, trans-Caffeate, 3,4-Dihydroxybenzeneacrylic acid, Caffeic acid, 3,4-Dihydroxycinnamic acid, 3-(3,4-Dihydroxyphenyl)propenoic acid; LC-ESI-QTOF; MS2
- Caffeic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
- trans-Caffeate, 3,4-Dihydroxybenzeneacrylic acid, Caffeic acid, 3,4-Dihydroxycinnamic acid, 3-(3,4-Dihydroxyphenyl)propenoic acid; LC-ESI-QQ; MS2
- CAFFEIC ACID; EI-B; MS
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- Caffeic acid; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
- Caffeic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- trans-Caffeate, 3,4-Dihydroxybenzeneacrylic acid, Caffeic acid, 3,4-Dihydroxycinnamic acid, 3-(3,4-Dihydroxyphenyl)propenoic acid; LC-ESI-QQ; MS2
- Caffeic acid; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
- Caffeic acid; LC-APCI-QTOF; MS; NEGATIVE
- Caffeic acid; LC-ESI-QTOF; MS2
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- Caffeic acid 400 MHz in DMSOd6 NMR data[CaffeicAcid_3080ug200uL_DMSOd6_HSQC_400MHz_Jeol.jdf]
- trans-Caffeate, 3,4-Dihydroxybenzeneacrylic acid, Caffeic acid, 3,4-Dihydroxycinnamic acid, 3-(3,4-Dihydroxyphenyl)propenoic acid; LC-ESI-QQ; MS2
- trans-Caffeate, 3,4-Dihydroxybenzeneacrylic acid, Caffeic acid, 3,4-Dihydroxycinnamic acid, 3-(3,4-Dihydroxyphenyl)propenoic acid; LC-ESI-QQ; MS2
- Caffeic acid 400 MHz in DMSOd6 NMR data[CaffeicAcid_3080ug200uL_DMSOd6_HMBC_400MHz_JDX.jdx]
- trans-Caffeate, 3,4-Dihydroxybenzeneacrylic acid, Caffeic acid, 3,4-Dihydroxycinnamic acid, 3-(3,4-Dihydroxyphenyl)propenoic acid; LC-ESI-QQ; MS2
- Caffeic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H-CO2]-
- Caffeic acid; LC-ESI-QQ; MS2
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid, trans-Caffeate, 3,4-Dihydroxybenzeneacrylic acid, Caffeic acid, 3,4-Dihydroxycinnamic acid, 3-(3,4-Dihydroxyphenyl)propenoic acid; LC-ESI-QTOF; MS2
- Caffeic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- Caffeic acid; GC-EI-TOF; MS; n TMS; RT:821.893 sec
- Caffeic acid 400 MHz in DMSOd6 NMR data[CaffeicAcid_3080ug200uL_DMSOd6_HSQC_400MHz_JDX.jdx]
- trans-Caffeate, 3,4-Dihydroxybenzeneacrylic acid, Caffeic acid, 3,4-Dihydroxycinnamic acid, 3-(3,4-Dihydroxyphenyl)propenoic acid; LC-ESI-QQ; MS2
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- Caffeic acid 400 MHz in DMSOd6 NMR data[CaffeicAcid_3080ug200uL_DMSOd6_13CNMR_400MHz_JDX.jdx]
- Caffeic acid 400 MHz in DMSOd6 NMR data[CaffeicAcid_3080ug200uL_DMSOd6_qHNMR_400MHz_Jeol.jdf]
- Caffeic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]-
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- Caffeic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- Caffeic acid 400 MHz in DMSOd6 NMR data[CaffeicAcid_3080ug200uL_DMSOd6_qHNMR_400MHz_JDX.jdx]
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- Caffeic acid 400 MHz in DMSOd6 NMR data[CaffeicAcid_3080ug200uL_DMSOd6_COSY_400MHz_Jeol.jdf]
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- 3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOIC ACID; EI-B; MS
- trans-Caffeate, 3,4-Dihydroxybenzeneacrylic acid, Caffeic acid, 3,4-Dihydroxycinnamic acid, 3-(3,4-Dihydroxyphenyl)propenoic acid; LC-ESI-QQ; MS2
- Caffeic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]-
-
(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide Molecule
InChIKey YKPUWZUDDOIDPM-SOFGYWHQSA-N Molecular Formula C18H27NO3
Related Dataset(s)
- Capsaicin; LC-ESI-ITTOF; MS2; [M-H]-
- Capsaicin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
- Capsaicin; LC-ESI-QTOF; MS; POSITIVE
- Capsaicin; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+
- Capsaicin 400 MHz DMSOd6 NMR data[HSQC.jdx]
- Capsaicin 400 MHz DMSOd6 NMR data[Capsaicin_CAPS01_3150u200u_qHNMRspin_30s_20p_128_gfp1612-1-1.jdf]
- Capsaicin; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
- Capsaicin; LC-ESI-Q; MS; POS; 30 V
- Capsaicin 400 MHz DMSOd6 NMR data[13C_NMR.jdx]
- Capsaicin 400 MHz DMSOd6 NMR data[Capsaicin_CAPS01_3150u200u_hsqc_dec_en_gfp1612-1-1.jdf]
- Capsaicin; LC-ESI-ITTOF; MS; [M+H]+
- Capsaicin 400 MHz DMSOd6 NMR data[Capsaicin_CAPS01_3150u200u_hmbc_pfg_NS8_gfp1612-1-1.jdf]
- Capsaicin 400 MHz DMSOd6 NMR data[gCOSY.jdx]
- Capsaicin 400 MHz DMSOd6 NMR data[gHMBC.jdx]
- Capsaicin; LC-APCI-QTOF; MS; NEGATIVE
- Capsaicin 400 MHz DMSOd6 NMR data[1HNMR_jdx.jdx]
- Capsaicin 400 MHz DMSOd6 NMR data[Capsaicin_CAPS01_3150u200u_CarbonRegDec_4096_gfp1612-1-1.jdf]
- Capsaicin; LC-APCI-QTOF; MS; POSITIVE
- Capsaicin; LC-ESI-QTOF; MS; NEGATIVE
- Capsaicin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
- Capsaicin; LC-ESI-Q; MS; POS; 45 V
- Capsaicin; LC-ESI-Q; MS; POS; 60 V
- Capsaicin 400 MHz DMSOd6 NMR data[Capsaicin_CAPS01_3150u200u_cosy_pfg_NS4_gfp1612-1-1.jdf]
- Capsaicin; LC-ESI-Q; MS; POS; 15 V
- Capsaicin; LC-ESI-Q; MS; POS; 75 V
- Capsaicin; LC-ESI-Q; MS; POS; 90 V
- Capsaicin 400 MHz DMSOd6 NMR data[q1HNMR_zg30.jdx]
- Capsaicin 400 MHz DMSOd6 NMR data[Capsaicin_CAPS01_3150u200u_1H_spin_128_gfp1612-1-1.jdf]
- Capsaicin; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
- Capsaicin; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
- Capsaicin; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+
-
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4... Molecule
InChIKey LOUPRKONTZGTKE-WZBLMQSHSA-N Molecular Formula C20H24N2O2
Related Dataset(s)
- Quinine; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+
- 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY)
- 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
- Quinine[3]
- Quinine.hsqc
- Quinine; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- Quinine[2]
- Quinine; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
- Quinine; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
- Quinine[5]
- 1H--1H correlation spectroscopy (1H-1H COSY)
- 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
- Quinine.noesy
- Quinine; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
- Quinine[1]
- Quinine; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
- Quinine.hmbc
- Quinine.cosy
- Quinine.aptjmod
- Quinine[4]
- Quinine; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- Quinine.proton
- Quinine[6]
- 1H--15N heteronuclear multiple bond coherence (15N-1H HMBC)
-
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol Molecule
InChIKey KMPWYEUPVWOPIM-KODHJQJWSA-N Molecular Formula C19H22N2O
Related Dataset(s)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- Cinchonidine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
- Cinchonidine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
- Cinchonidine; LC-ESI-QTOF; MS2
- Cinchonidine; LC-ESI-QTOF; MS2
- Cinchonidine; LC-ESI-QTOF; MS2
- 1H--1H correlation spectroscopy (1H-1H COSY)
- 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY)
- Cinchonidine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
- Cinchonidine; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
- Cinchonidine; LC-ESI-QTOF; MS2
- Cinchonidine; LC-ESI-QTOF; MS2
- Cinchonidine; LC-ESI-QTOF; MS2
- Cinchonidine; LC-ESI-QTOF; MS2
- Cinchonidine; LC-ESI-QTOF; MS2
- 1H--15N heteronuclear multiple bond coherence (15N-1H HMBC)
- Cinchonidine; LC-ESI-QQQ; MS; [M+H]+
- Cinchonidine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
- Cinchonidine; LC-ESI-QTOF; MS2
- 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
- Cinchonidine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
- Cinchonidine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
- Cinchonidine; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- Cinchonidine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
- 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
- Cinchonidine; LC-ESI-QTOF; MS2
- Cinchonidine; LC-ESI-QTOF; MS2
-
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4... Molecule
InChIKey LOUPRKONTZGTKE-LHHVKLHASA-N Molecular Formula C20H24N2O2
Related Dataset(s)
- Quinidine; LC-ESI-Q; MS; POS; 75 V
- 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
- Quinidine; LC-ESI-Q; MS; POS; 15 V, 30 V
- Quinidine; LC-ESI-Q; MS; POS; 60 V
- 1H--1H correlation spectroscopy (1H-1H COSY)
- 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY)
- 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
- Quinidine; LC-ESI-Q; MS; POS; 90 V
- Quinidine; LC-ESI-Q; MS; POS; 45 V
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- 1H--15N heteronuclear multiple bond coherence (15N-1H HMBC)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
-
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol Molecule
InChIKey KMPWYEUPVWOPIM-QAMTZSDWSA-N Molecular Formula C19H22N2O
Related Dataset(s)
- Cinchonine; LC-ESI-ITFT; MS; [M+H]+; isotope pattern
- Cinchonine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
- Cinchonine; LC-ESI-QTOF; MS2
- Cinchonine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- Cinchonine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
- Cinchonine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
- Cinchonine; LC-ESI-QTOF; MS2
- Cinchonine; LC-ESI-Q; MS; POS; 75 V, 90 V
- 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
- Cinchonine; LC-ESI-QQQ; MS; [M+H]+
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- Cinchonine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
- Cinchonine; LC-ESI-QTOF; MS2
- Cinchonine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
- Cinchonine; LC-ESI-Q; MS; POS; 45 V
- 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
- Cinchonine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
- Cinchonine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
- Cinchonine; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
- Cinchonine; LC-ESI-QTOF; MS2
- Cinchonine; LC-ESI-QTOF; MS2
- 1H--15N heteronuclear multiple bond coherence (15N-1H HMBC)
- Cinchonine; LC-ESI-QTOF; MS2
- Cinchonine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
- Cinchonine; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
- Cinchonine; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
- Cinchonine; LC-ESI-QTOF; MS2
- 1H--1H correlation spectroscopy (1H-1H COSY)
- Cinchonine; LC-ESI-Q; MS; POS; 15 V, 30 V
- Cinchonine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
- Cinchonine; LC-ESI-QTOF; MS2
- Cinchonine; LC-ESI-Q; MS; POS; 60 V
- Cinchonine; LC-ESI-QTOF; MS2
- Cinchonine; LC-ESI-QTOF; MS2
- Cinchonine; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
- Cinchonine; LC-ESI-QTOF; MS2
- Cinchonine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
- Cinchonine; LC-ESI-QTOF; MS2
- Cinchonine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
-
(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-y... Molecule
InChIKey LJOQGZACKSYWCH-LHHVKLHASA-N Molecular Formula C20H26N2O2
Related Dataset(s)
- Hydroquinidine; LC-ESI-Q; MS; POS; 75 V
- Hydroquinidine; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
- Hydroquinidine; LC-ESI-Q; MS; POS; 45 V
- Hydroquinidine; LC-APCI-QTOF; MS; POSITIVE
- 1H--1H correlation spectroscopy (1H-1H COSY)
- Hydroquinidine; LC-ESI-QTOF; MS; POSITIVE
- 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
- Hydroquinidine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+
- Hydroquinidine; LC-ESI-Q; MS; POS; 30 V
- Hydroquinidine; LC-ESI-Q; MS; POS; 60 V
- 1H--15N heteronuclear multiple bond coherence (15N-1H HMBC)
- Hydroquinidine; LC-ESI-Q; MS; POS; 15 V
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY)
- Hydroquinidine; LC-ESI-Q; MS; POS; 90 V
- Hydroquinidine; LC-APCI-QTOF; MS; NEGATIVE
- Hydroquinidine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+
- Hydroquinidine; LC-ESI-QTOF; MS; NEGATIVE
- 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
-
(Z)-octadec-9-enoic acid Molecule
InChIKey ZQPPMHVWECSIRJ-KTKRTIGZSA-N Molecular Formula C18H34O2
Related Dataset(s)
- Oleic acid 400 MHz in CDCl3 NMR data[OleicAcid_2820ug200uL_CDCl3_1HNMR_400MHz_JDX.jdx]
- Oleic acid 400 MHz in CDCl3 NMR data[OleicAcid_2820ug200uL_CDCl3_1HNMR_400MHz_Jeol.jdf]
- Oleic acid; LC-ESI-IT; MS2; m/z: 281.3; [M-H]-
- Oleic acid; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-
- Oleic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]-
- Oleic acid 400 MHz in CDCl3 NMR data[OleicAcid_2820ug200uL_CDCl3_13CNMR_400MHz_JDX.jdx]
- Outreach_std_oleic_acid_05312024[2]
- Oleic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
- Oleic acid; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
- Oleic acid 400 MHz in CDCl3 NMR data[OleicAcid_2820ug200uL_CDCl3_13CNMR_400MHz_Jeol.jdf]
- Oleic acid; LC-ESI-QTOF; MS
- Oleic acid; FAB-EBEB; MS2; m/z: 281.25; [M-H]-
- Oleic acid; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
- Oleic acid 400 MHz in CDCl3 NMR data[OleicAcid_2820ug200uL_CDCl3_COSY_400MHz_Jeol.jdf]
- Oleic acid; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
- SI_Outreach_std_REAL_oleic_acid_05312024[1]
- Oleic acid; GC-EI-TOF; MS; 1 TMS; BP:73
- Oleic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
- Oleic acid 400 MHz in CDCl3 NMR data.cosy
- Oleic acid 400 MHz in CDCl3 NMR data[OleicAcid_2820ug200uL_CDCl3_HMBC_400MHz_JDX.jdx]
- Oleic acid 400 MHz in CDCl3 NMR data[OleicAcid_2820ug200uL_CDCl3_HSQC_400MHz_Jeol.jdf]
- Oleic acid 400 MHz in CDCl3 NMR data[OleicAcid_2820ug200uL_CDCl3_HMBC_400MHz_Jeol.jdf]
- OLEIC ACID; EI-B; MS
- Oleic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]-
- Oleic acid 400 MHz in CDCl3 NMR data[OleicAcid_2820ug200uL_CDCl3_HSQC_400MHz_JDX.jdx]
-
1,1-dioxo-1,2-benzothiazol-3-one Molecule
InChIKey CVHZOJJKTDOEJC-UHFFFAOYSA-N Molecular Formula C7H5NO3S
Related Dataset(s)
- Saccharin; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M-H]-
- Saccharin; LC-ESI-QTOF; MS2; 40 V
- Saccharin; LC-ESI-QTOF; MS2; 110 V
- Saccharin; LC-ESI-QTOF; MS2; 80 V
- Saccharin; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M-H]-
- distortionless enhancement with polarization transfer (DEPT)
- SACCHARIN; EI-B; MS
- correlation spectroscopy (COSY)
- Saccharin; LC-ESI-IT; MS2; m/z: 182.1; [M-H]-
- Saccharin; LC-ESI-QTOF; MS2; 70 V
- Saccharin; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M-H]-
- distortionless enhancement with polarization transfer (DEPT)
- Saccharin; LC-ESI-QTOF; MS2; 90 V
- Saccharin; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M-H]-
- Saccharin; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M-H]-
- Saccharin; LC-ESI-QTOF; MS2; 20 V
- Saccharin; LC-ESI-QTOF; MS2; 150 V
- Saccharin; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M-H]-
- Saccharin; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M-H]-
- heteronuclear single quantum coherence (HSQC)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- Saccharin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M-H]-
- Saccharin; LC-ESI-QTOF; MS2; 140 V
- Saccharin; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M-H]-
- Saccharin; LC-ESI-QTOF; MS2; 40 V
- Saccharin; LC-ESI-QTOF; MS2; 120 V
- Saccharin; LC-ESI-QTOF; MS2; 10 V
- Saccharin; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M-H]-
- Saccharin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
- heteronuclear multiple bond coherence (HMBC)
- Saccharin; LC-ESI-QTOF; MS2; 100 V
- Saccharin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M-H]-
- Saccharin; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M-H]-
- Saccharin; LC-ESI-QTOF; MS2; 60 V
- Saccharin; LC-ESI-QTOF; MS2; 130 V
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- Saccharin; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M-H]-
- Saccharin; LC-ESI-QTOF; MS2; 50 V
- Saccharin; LC-ESI-QTOF; MS2; 30 V
- Saccharin; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M-H]-
-
1,10-phenanthroline Molecule
InChIKey DGEZNRSVGBDHLK-UHFFFAOYSA-N Molecular Formula C12H8N2
Related Dataset(s)
- o-Phenanthroline Monohydrate, 1,10-Phenanthroline monohydrate; LC-ESI-QQ; MS2
- o-Phenanthroline Monohydrate, 1,10-Phenanthroline monohydrate; LC-ESI-QQ; MS2
- o-Phenanthroline Monohydrate, 1,10-Phenanthroline monohydrate; LC-ESI-QQ; MS2
- heteronuclear single quantum coherence (HSQC)
- 1,10-Phenanthroline; ESI-QTOF; MS2; CE: 10; [M+H]+
- o-Phenanthroline; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
- 1,10-Phenanthroline; ESI-QTOF; MS2; CE: 20; [M+H]+
- o-Phenanthroline; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
- o-Phenanthroline; GC-EI-TOF; MS; 0 TMS; BP:180
- o-Phenanthroline Monohydrate, 1,10-phenanthroline, 1,10-Phenanthroline monohydrate; LC-ESI-QTOF; MS2
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- o-Phenanthroline; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
- heteronuclear multiple bond coherence (HMBC)
- o-Phenanthroline Monohydrate, 1,10-phenanthroline, 1,10-Phenanthroline monohydrate; LC-ESI-QTOF; MS2
- o-Phenanthroline Monohydrate, 1,10-Phenanthroline monohydrate; LC-ESI-QQ; MS2
- o-Phenanthroline; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
- distortionless enhancement with polarization transfer (DEPT)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- o-Phenanthroline; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
- correlation spectroscopy (COSY)
- o-Phenanthroline; GC-EI-TOF; MS; 0 TMS; BP:180
- distortionless enhancement with polarization transfer (DEPT)
- o-Phenanthroline Monohydrate, 1,10-Phenanthroline monohydrate; LC-ESI-QQ; MS2
- o-Phenanthroline; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
- o-Phenanthroline; GC-EI-TOF; MS; BP:180
- o-Phenanthroline; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
- 1,10-Phenanthroline; ESI-QTOF; MS2; CE: 40; [M+H]+
-
1,2,3,4-tetrahydroisoquinoline Molecule
InChIKey UWYZHKAOTLEWKK-UHFFFAOYSA-N Molecular Formula C9H11N
Related Dataset(s)
- distortionless enhancement with polarization transfer (DEPT)
- 1,2,3,4-TETRAHYDROISOQUINOLINE; EI-B; MS
- 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
- 1H--1H correlation spectroscopy (1H-1H COSY)
- distortionless enhancement with polarization transfer (DEPT)
-
1,2,4-trihydroxyanthracene-9,10-dione Molecule
InChIKey BBNQQADTFFCFGB-UHFFFAOYSA-N Molecular Formula C14H8O5
Related Dataset(s)
- Purpurin; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
- distortionless enhancement with polarization transfer (DEPT)
- Purpurin; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
- correlation spectroscopy (COSY)
- Purpurin; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
- Purpurin; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
- Purpurin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
- Purpurin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
- Purpurin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
- Purpurin; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- heteronuclear single quantum coherence (HSQC)
- distortionless enhancement with polarization transfer (DEPT)
- Purpurin; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-
- Purpurin; LC-ESI-QQQ; MS; [M+H]+
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- Purpurin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
- Purpurin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
- heteronuclear multiple bond coherence (HMBC)
-
1,2-dihydronaphthalene Molecule
InChIKey KEIFWROAQVVDBN-UHFFFAOYSA-N Molecular Formula C10H10
Related Dataset(s)
- 1H--1H correlation spectroscopy (1H-1H COSY)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
- 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
- 1,2-DIHYDRONAPHTHALENE; CI-B; MS
-
1,3,7-trimethylpurine-2,6-dione Molecule
InChIKey RYYVLZVUVIJVGH-UHFFFAOYSA-N Molecular Formula C8H10N4O2
Related Dataset(s)
- Caffeine; LC-ESI-QTOF; MS2; 30 V
- Caffeine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
- Classics_Caffeine[2]
- CAFFEINE_FULL_JUIII-058_caffeine_tablet_crushed_filtered_CDCl3_06_19_2024_FULL[14]
- Caffeine; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
- CAFFEINE; EI-B; MS
- Caffeine; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
- Caffeine; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
- CAFFEINE; EI-B; MS
- 1,3,7-Trimethyl-2,6-dioxopurine, Methyltheobromine, Caffeine,Anhydrous, 1,3,7-Trimethylxanthine, Guaranine; LC-ESI-QQ; MS2
- caffeine; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+
- Caffeine; GC-EI-TOF; MS; 0 TMS; BP:109
- Caffeine; LC-ESI-IT; MS2; m/z: 195.1; [M+H]+
- caffeine; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+
- Caffeine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; 120 V
- caffeine.proton
- SI_Outreach_1_A1_23.3mg_coffee_0.5mL_d6_DMSO_06_04_2024_500[1]
- Caffeine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; 40 V
- Caffeine; LC-ESI-QTOF; MS2; 130 V
- Classics_Caffeine[1]
- caffeine.c13
- Caffeine; LC-ESI-QTOF; MS2; 140 V
- Caffeine; LC-ESI-QTOF; MS2; 90 V
- Classics_Caffeine[3]
- 1,3,7-Trimethyl-2,6-dioxopurine, Methyltheobromine, Caffeine,Anhydrous, 1,3,7-Trimethylxanthine, Guaranine; LC-ESI-QQ; MS2
- Caffeine; LC-ESI-QTOF; MS2; 60 V
- 1,3,7-Trimethyl-2,6-dioxopurine, Methyltheobromine, Caffeine,Anhydrous, 1,3,7-Trimethylxanthine, Guaranine; LC-ESI-QQ; MS2
- Caffeine; LC-ESI-Q; MS; POS; 15 V, 30 V
- Classics_Caffeine[4]
- Caffeine; LC-ESI-Q; MS; POS; 60 V
- Caffeine; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
- Caffeine; LC-ESI-QTOF; MS2; 110 V
- CAFFEINE; CI-B; MS
- Caffeine; LC-ESI-QTOF; MS2; 80 V
- Caffeine; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; CE: Ramp 14.5-21.8 eV; R=35000; [M+H]+
- Caffeine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
- Caffeine; MALDI-TOFTOF; MS2; CE: 20 kV; [M+H]+
- Caffeine; GC-EI-TOF; MS; BP:194
- Caffeine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
- Classics_Caffeine[5]
- CAFFEINE; CI-B; MS
- Caffeine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
- 1,3,7-TRIMETHYLXANTHINE; EI-B; MS
- Caffeine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
- 1,3,7-Trimethyl-2,6-dioxopurine, Methyltheobromine, Caffeine,Anhydrous, 1,3,7-Trimethylxanthine, Guaranine; LC-ESI-QQ; MS2
- Caffeine; LC-ESI-Q; MS; POS; 90 V
- Caffeine; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
- Caffeine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
- Caffeine; APCI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
- Caffeine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
- caffeine; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+
- 1,3,7-Trimethyl-2,6-dioxopurine, Methyltheobromine, Caffeine,Anhydrous, 1,3,7-Trimethylxanthine, Guaranine, 1,3,7-trimethylpurine-2,6-dione; LC-ESI-QTOF; MS2
- Caffeine; LC-ESI-QTOF; MS2; 70 V
- Caffeine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
- Caffeine; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; 10 V
- Caffeine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
- Caffeine; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
- Caffeine; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+
- Caffeine; LC-ESI-Q; MS; POS; 45 V
- Caffeine; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
- Caffeine; LC-ESI-QQ; MS2; CE:35 eV; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
- 1,3,7-Trimethyl-2,6-dioxopurine, Methyltheobromine, Caffeine,Anhydrous, 1,3,7-Trimethylxanthine, Guaranine; LC-ESI-QQ; MS2
- Caffeine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; 100 V
- caffeine.hsqc
- 1,3,7-Trimethyl-2,6-dioxopurine, Methyltheobromine, Caffeine,Anhydrous, 1,3,7-Trimethylxanthine, Guaranine, 1,3,7-trimethylpurine-2,6-dione; LC-ESI-QTOF; MS2
- Caffeine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
- SI_Outreach_1_A1_23.3mg_coffee_0.5mL_d6_DMSO_06_04_2024[1]
- 1,3,7-Trimethyl-2,6-dioxopurine, Methyltheobromine, Caffeine,Anhydrous, 1,3,7-Trimethylxanthine, Guaranine; LC-ESI-QQ; MS2
- CAFFEINE_FULL_JUIII-058_caffeine_tablet_crushed_filtered_CDCl3_06_19_2024_FULL[11]
- Caffeine; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
- Caffeine; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+
- Caffeine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
- Caffeine; LC-APCI-QTOF; MS; POSITIVE
- Caffeine; LC-ESI-QTOF; MS2; 150 V
- caffeine.noesy
- Caffeine; LC-ESI-QTOF; MS2; 20 V
- Classics_Caffeine[6]
- caffeine.hmbc
- Caffeine; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
- Caffeine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
- Caffeine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
- Caffeine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
- CAFFEINE_FULL_JUIII-058_caffeine_tablet_crushed_filtered_CDCl3_06_19_2024_FULL[12]
- Caffeine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; 50 V
- Caffeine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
- Caffeine; LC-ESI-QQ; MS2; CE:30 eV; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
- Caffeine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
- Caffeine; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M+H]+
- Caffeine; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
- Caffeine; GC-EI-TOF; MS; 0 TMS; BP:109
- Caffeine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
- CAFFEINE_FULL_JUIII-058_caffeine_tablet_crushed_filtered_CDCl3_06_19_2024_FULL[13]
- Caffeine; GC-EI-TOF; MS; n TMS; RT:724.344 sec
- Caffeine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
- Caffeine; LC-ESI-QTOF; MS2; 40 V
- Caffeine; LC-ESI-QTOF; MS; POSITIVE
- Caffeine; LC-ESI-Q; MS; POS; 75 V
- Caffeine; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
- CAFFEINE_FULL_JUIII-058_caffeine_tablet_crushed_filtered_CDCl3_06_19_2024_FULL[9]
- caffeine; LC-ESI-ITFT; MS2; CE: 35 eV; R=nominal; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
