-
(8Z,11Z)-heptadeca-8,11-dienoic acid Molecule
-
(9Z,12Z)-N-(2-hydroxyethyl)octadeca-9,12-dienamide Molecule
InChIKey KQXDGUVSAAQARU-HZJYTTRNSA-N
Related Dataset(s)
-
(9Z,12Z)-heptadeca-9,12-dienoic acid Molecule
InChIKey LEIXEEFBKOMCEQ-AFJQJTPPSA-N
Related Dataset(s)
-
(9Z,12Z)-octadeca-9,12-dienoic acid Molecule
InChIKey OYHQOLUKZRVURQ-HZJYTTRNSA-N Molecular Formula C18H32O2
Related Dataset(s)
- 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]
- Linoleic acid; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+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; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]-
- Linoleic acid; GC-EI-TOF; MS; 1 TMS; BP:95
- Linoleic acid 400 MHz in CDCl3 NMR data[LinoleicAcid_4462ug200uL_CDCl3_HMBC_400MHz_JDX.jdx]
- Linoleic acid; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
- Linoleic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
- Linoleic acid; FAB-EBEB; MS2; m/z: 279.23; [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]
- Linoleic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+HCOOH-H]-
- Linoleic acid; GC-EI-TOF; MS; 1 TMS; BP:73
- Linoleic acid 400 MHz in CDCl3 NMR data[LinoleicAcid_4462ug200uL_CDCl3_1H_400MHz_JDX.jdx]
- Linoleic acid; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
- Linoleic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-
- Linoleic acid 400 MHz in CDCl3 NMR data[LinoleicAcid_4462ug200uL_CDCl3_1H_400MHz_Jeol.jdf]
- Linoleic acid 400 MHz in CDCl3 NMR data[LinoleicAcid_4462ug200uL_CDCl3_COSY_400MHz_Jeol.jdf]
- alpha-LA-[d14]; LC-ESI-QTOF; MS2; CE: 20.0; R=N/A; [M-H]-
- 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]+
- 9Z,12Z-Linoleic acid (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
- Linoleic acid 400 MHz in CDCl3 NMR data[LinoleicAcid_4462ug200uL_CDCl3_HSQC_400MHz_Jeol.jdf]
- Linoleic acid; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
- alpha-LA-[d14]; LC-ESI-QFT; MS2; CE: 40.0; R=30.000; [M-H]-
- Linoleic acid; LC-ESI-QFT; MS2; CE: 30; R=35000; [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-QQ; MS2; CE:30 V; [M-H]-
- Linoleic acid; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
- Linoleic acid; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
- 9Z,12Z-Linoleic acid (NMR); LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
- Linoleic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
- Linoleic acid 400 MHz in CDCl3 NMR data.
- Linoleic acid; LC-ESI-IT; MS2; m/z: 279.3; [M-H]-
- 9Z,12Z-Linoleic acid (NMR); LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-
- Linoleic acid 400 MHz in CDCl3 NMR data[LinoleicAcid_4462ug200uL_CDCl3_COSY_400MHz_JDX.jdx]
- alpha-LA-[d14]; LC-ESI-QTOF; MS2; CE: 30.0; R=N/A; [M-H]-
- Linoleic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
- Linoleic acid; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
- Linoleic acid; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
- Linoleic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
- 9Z,12Z-Linoleic acid (NMR); LC-ESI-QTOF; MS
- alpha-LA-[d14]; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]-
- alpha-LA-[d14]; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [M-H]-
- alpha-LA-[d14]; LC-ESI-QTOF; MS2; CE: 10.0; R=N/A; [M-H]-
- Linoleic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
-
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid Molecule
InChIKey QAIPRVGONGVQAS-DUXPYHPUSA-N Molecular Formula C9H8O4
Related Dataset(s)
- Caffeic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
- Caffeic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- Caffeic acid; LC-ESI-QQ; MS2
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- Caffeic acid; LC-APCI-QTOF; MS; NEGATIVE
- Caffeic acid; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
- 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 400 MHz in DMSOd6 NMR data[CaffeicAcid_3080ug200uL_DMSOd6_HMBC_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
- Caffeic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- Caffeic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
- Caffeic acid; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- trans-Caffeic acid; LC-ESI-QTOF; 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 400 MHz in DMSOd6 NMR data[CaffeicAcid_3080ug200uL_DMSOd6_HSQC_400MHz_Jeol.jdf]
- Caffeic acid 400 MHz in DMSOd6 NMR data[CaffeicAcid_3080ug200uL_DMSOd6_13CNMR_400MHz_Jeol.jdf]
- Caffeic acid; GC-EI-TOF; MS; n TMS; RT:821.893 sec
- (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:30 V; [M+H]+
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- trans-Caffeic 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; LC-ESI-QTOF; MS2; CE:30 V; [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: 10; R=; [M-H]-
- 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 400 MHz in DMSOd6 NMR data[CaffeicAcid_3080ug200uL_DMSOd6_qHNMR_400MHz_JDX.jdx]
- Caffeic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [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:Ramp 5-60 V; [M-H-CO2]-
- 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 400 MHz in DMSOd6 NMR data[CaffeicAcid_3080ug200uL_DMSOd6_HSQC_400MHz_JDX.jdx]
- CAFFEIC ACID; EI-B; MS
- Caffeic acid 400 MHz in DMSOd6 NMR data[CaffeicAcid_3080ug200uL_DMSOd6_13CNMR_400MHz_JDX.jdx]
- Caffeic acid; LC-ESI-QTOF; 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_qHNMR_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
- 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; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- Caffeic acid 400 MHz in DMSOd6 NMR data[CaffeicAcid_3080ug200uL_DMSOd6_COSY_400MHz_JDX.jdx]
- 3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOIC ACID; EI-B; MS
- trans-Caffeic acid; LC-ESI-QTOF; MS2
- Caffeic acid 400 MHz in DMSOd6 NMR data[CaffeicAcid_3080ug200uL_DMSOd6_HMBC_400MHz_JDX.jdx]
- Caffeic acid; LC-ESI-QTOF; MS; NEGATIVE
- Caffeic acid 400 MHz in DMSOd6 NMR data[CaffeicAcid_3080ug200uL_DMSOd6_COSY_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
- Caffeic acid; LC-ESI-QTOF; MS2; CE: 40; 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-Q; MS; POS; 30 V
- Capsaicin; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
- Capsaicin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
- Capsaicin 400 MHz DMSOd6 NMR data[Capsaicin_CAPS01_3150u200u_cosy_pfg_NS4_gfp1612-1-1.jdf]
- 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 400 MHz DMSOd6 NMR data[Capsaicin_CAPS01_3150u200u_hsqc_dec_en_gfp1612-1-1.jdf]
- Capsaicin; LC-ESI-Q; MS; POS; 45 V
- Capsaicin 400 MHz DMSOd6 NMR data[13C_NMR.jdx]
- Capsaicin; LC-APCI-QTOF; MS; NEGATIVE
- Capsaicin; LC-ESI-Q; MS; POS; 60 V
- Capsaicin 400 MHz DMSOd6 NMR data[HSQC.jdx]
- Capsaicin; LC-ESI-Q; MS; POS; 15 V
- Capsaicin 400 MHz DMSOd6 NMR data[gHMBC.jdx]
- Capsaicin; LC-ESI-ITTOF; MS; [M+H]+
- Capsaicin; LC-ESI-ITTOF; MS2; [M-H]-
- Capsaicin; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
- Capsaicin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
- Capsaicin; LC-APCI-QTOF; MS; POSITIVE
- Capsaicin; LC-ESI-Q; MS; POS; 90 V
- Capsaicin 400 MHz DMSOd6 NMR data[Capsaicin_CAPS01_3150u200u_hmbc_pfg_NS8_gfp1612-1-1.jdf]
- Capsaicin 400 MHz DMSOd6 NMR data[q1HNMR_zg30.jdx]
- Capsaicin; LC-ESI-QTOF; MS; POSITIVE
- Capsaicin 400 MHz DMSOd6 NMR data[gCOSY.jdx]
- Capsaicin; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+
- Capsaicin; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+
- 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-ESI-Q; MS; POS; 75 V
- Capsaicin; LC-ESI-QTOF; MS; NEGATIVE
- Capsaicin 400 MHz DMSOd6 NMR data[Capsaicin_CAPS01_3150u200u_qHNMRspin_30s_20p_128_gfp1612-1-1.jdf]
-
(NE)-N-hex-5-ynylidenehydroxylamine Molecule
InChIKey ZRIRZRDYWCFKND-VOTSOKGWSA-N
Related Dataset(s)
-
(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; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
- Quinine.aptjmod
- Quinine[4]
- Quinine.cosy
- 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY)
- Quinine.proton
- Quinine.noesy
- Quinine[3]
- Quinine.hmbc
- Quinine[2]
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- Quinine[5]
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- Quinine; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
- Quinine; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
- 1H--1H correlation spectroscopy (1H-1H COSY)
- Quinine[1]
- 1H--15N heteronuclear multiple bond coherence (15N-1H HMBC)
- Quinine.hsqc
- 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
- Quinine; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
- Quinine; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+
- Quinine; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
- Quinine[6]
- 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
- Quinine; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
-
(Z)-N-(2-hydroxyethyl)octadec-9-enamide Molecule
InChIKey BOWVQLFMWHZBEF-KTKRTIGZSA-N Molecular Formula C20H39NO2
Related Dataset(s)
-
(Z)-octadec-9-enoic acid Molecule
InChIKey ZQPPMHVWECSIRJ-KTKRTIGZSA-N Molecular Formula C18H34O2
Related Dataset(s)
- Oleic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
- Oleic acid 400 MHz in CDCl3 NMR data[OleicAcid_2820ug200uL_CDCl3_COSY_400MHz_Jeol.jdf]
- Oleic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]-
- Oleic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]-
- Oleic acid; LC-ESI-IT; MS2; m/z: 281.3; [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 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_HMBC_400MHz_Jeol.jdf]
- Oleic acid; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
- Oleic acid 400 MHz in CDCl3 NMR data[OleicAcid_2820ug200uL_CDCl3_1HNMR_400MHz_Jeol.jdf]
- Oleic acid 400 MHz in CDCl3 NMR data[OleicAcid_2820ug200uL_CDCl3_13CNMR_400MHz_JDX.jdx]
- Oleic acid; LC-ESI-QTOF; MS
- Outreach_std_oleic_acid_05312024[2]
- Oleic acid 400 MHz in CDCl3 NMR data[OleicAcid_2820ug200uL_CDCl3_1HNMR_400MHz_JDX.jdx]
- SI_Outreach_std_REAL_oleic_acid_05312024[1]
- Oleic acid 400 MHz in CDCl3 NMR data[OleicAcid_2820ug200uL_CDCl3_HSQC_400MHz_JDX.jdx]
- Oleic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
- Oleic acid; GC-EI-TOF; MS; 1 TMS; BP:73
- Oleic acid; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
- Oleic acid; FAB-EBEB; MS2; m/z: 281.25; [M-H]-
- Oleic acid; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-
- OLEIC ACID; EI-B; MS
- Oleic acid 400 MHz in CDCl3 NMR data[OleicAcid_2820ug200uL_CDCl3_HSQC_400MHz_Jeol.jdf]
-
1,1,4a-trimethyl-6-methylidene-5-(3-methylpenta-2,4-dienyl)-3,4,5,7,8,8a-hexa... Molecule
InChIKey QSFSRHYSSAIFJK-UHFFFAOYSA-N Molecular Formula C20H32O
Related Dataset(s)
-
1,1,4a-trimethyl-6-methylidene-5-(3-methylpenta-2,4-dienyl)-3,4,5,7,8,8a-hexa... Molecule
InChIKey DJHJAXUNPSDCLR-UHFFFAOYSA-N Molecular Formula C20H30O
Related Dataset(s)
-
1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol Molecule
InChIKey JMYBTVXXLMTVKS-UHFFFAOYSA-N Molecular Formula C20H30O
Related Dataset(s)
-
1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one Molecule
InChIKey ISHVJVXYPLFKAL-UHFFFAOYSA-N Molecular Formula C20H28O
Related Dataset(s)
- VS-20220531-Diterpen3[10]
- VS-20220520-Diterpen 3[10]
- VS-20220520-Diterpen 3.c13
- VS-20220603-Diterpen3[10]
- VS-20220520-Diterpen 3.hsqc
- VS-20220520-Diterpen 3.cosy
- VS-20220520-Diterpen 3[15]
- VS-20220603-Diterpen3[13]
- VS-20220531-Diterpen3[14]
- VS-20220520-Diterpen 3.hmbc
- VS-20220531-Diterpen3[12]
- VS-20220531-Diterpen3[13]
- VS-20220531-Diterpen3[11]
-
1,3,3-trimethyl-2-(1,3-thiazol-2-yl)bicyclo[2.2.1]heptan-2-ol Molecule
InChIKey CENJQGOZXURFGD-UHFFFAOYSA-N Molecular Formula C13H19NOS
Related Dataset(s)
- 1047626-52-7[cosy.ser.dx]
- 1047626-52-7[hmbc.dx]
- 1047626-52-7[hmqc.ser.dx]
- 1047626-52-7[hmbc.ser.dx]
- 1047626-52-7[1d-noe-1-065.fid.dx]
- 1047626-52-7[1h.fid.dx]
- 1047626-52-7[1d-noe-1-065.dx]
- 1047626-52-7[1d-noe-0-73.fid.dx]
- 1047626-52-7[13c.dx]
- 1047626-52-7[dept135.fid.dx]
- 1047626-52-7[1d-noe-0-73.dx]
- 1047626-52-7[hmqc.dx]
- 1047626-52-7[1d-noe-0-97.dx]
- 1047626-52-7[1d-noe-0-97.fid.dx]
- 1047626-52-7[cosy.dx]
- 1047626-52-7[dept135.dx]
- 1047626-52-7[1h.dx]
- 1047626-52-7[13c.fid.dx]
-
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane Molecule
InChIKey WEEGYLXZBRQIMU-UHFFFAOYSA-N Molecular Formula C10H18O
Related Dataset(s)
- Eucalyptol.hsqc
- Eucalyptol 400 MHz in CDCl3 NMR data .
- Eucalyptol 400 MHz in CDCl3 NMR data .1d
- Eucalyptol 400 MHz in CDCl3 NMR data [Eucalyptol_9070ug200uL_CDCl3_HSQC_400MHz_JDX.jdx]
- Eucalyptol 400 MHz in CDCl3 NMR data [Eucalyptol_9070ug200uL_CDCl3_13CNMR_400MHz_Jeol.jdf]
- Eucalyptol 400 MHz in CDCl3 NMR data [Eucalyptol_9070ug200uL_CDCl3_HMBC_400MHz_JDX.jdx]
- Eucalyptol[6]
- Eucalyptol 400 MHz in CDCl3 NMR data .2d
- Eucalyptol.noesy
- Eucalyptol.aptjmod
- Eucalyptol 400 MHz in CDCl3 NMR data .2d
- Eucalyptol 400 MHz in CDCl3 NMR data .1d
- Eucalyptol 400 MHz in CDCl3 NMR data [Eucalyptol_9070ug200uL_CDCl3_HSQC_400MHz_Jeol.jdf]
- Eucalyptol.1d
- Eucalyptol.hmbc
- Eucalyptol.cosy
- Eucalyptol 400 MHz in CDCl3 NMR data [Eucalyptol_9070ug200uL_CDCl3_COSY_400MHz_JDX.jdx]
-
1,3,7-trimethylpurine-2,6-dione Molecule
InChIKey RYYVLZVUVIJVGH-UHFFFAOYSA-N Molecular Formula C8H10N4O2
Related Dataset(s)
- Caffeine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
- Caffeine; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
- CAFFEINE_FULL_JUIII-058_caffeine_tablet_crushed_filtered_CDCl3_06_19_2024_FULL[9]
- Caffeine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+
- Caffeine; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
- Caffeine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
- CAFFEINE_FULL_JUIII-058_caffeine_tablet_crushed_filtered_CDCl3_06_19_2024_FULL[14]
- caffeine.hmbc
- Caffeine; LC-ESI-QTOF; MS2; 20 V
- Caffeine; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
- Classics_Caffeine[3]
- 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-Q; MS; POS; 75 V
- Caffeine; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
- Caffeine; GC-EI-TOF; MS; n TMS; RT:724.344 sec
- Caffeine; LC-ESI-QTOF; MS2; 90 V
- caffeine; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
- Caffeine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
- Caffeine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
- Caffeine; GC-EI-TOF; MS; BP:194
- caffeine.hsqc
- Caffeine; LC-ESI-QTOF; MS2; 100 V
- Caffeine; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
- 1,3,7-Trimethyl-2,6-dioxopurine, Methyltheobromine, Caffeine,Anhydrous, 1,3,7-Trimethylxanthine, Guaranine; LC-ESI-QQ; MS2
- Caffeine; LC-ESI-QQ; MS2; CE:35 eV; [M+H]+
- Caffeine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
- Caffeine; LC-ESI-QTOF; MS; POSITIVE
- SI_Outreach_1_A1_23.3mg_coffee_0.5mL_d6_DMSO_06_04_2024_500[1]
- Caffeine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
- Caffeine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; 40 V
- Caffeine; LC-ESI-QTOF; MS2; 60 V
- Caffeine; LC-ESI-QTOF; MS2; 120 V
- Caffeine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
- Caffeine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
- Caffeine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; 50 V
- 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 40 ev; [M+H]+
- Caffeine; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
- CAFFEINE_FULL_JUIII-058_caffeine_tablet_crushed_filtered_CDCl3_06_19_2024_FULL[11]
- Caffeine; LC-ESI-QTOF; MS2; 140 V
- Caffeine; LC-ESI-Q; MS; POS; 90 V
- Caffeine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
- 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: 10 eV; R=35000; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; 130 V
- Caffeine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
- Caffeine; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; 80 V
- 1,3,7-Trimethyl-2,6-dioxopurine, Methyltheobromine, Caffeine,Anhydrous, 1,3,7-Trimethylxanthine, Guaranine; LC-ESI-QQ; MS2
- 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:Ramp 5-60 V; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; 70 V
- Caffeine; LC-APCI-QTOF; MS; POSITIVE
- Caffeine; APCI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; 40 V
- CAFFEINE; CI-B; MS
- SI_Outreach_1_A1_23.3mg_coffee_0.5mL_d6_DMSO_06_04_2024[1]
- Caffeine; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
- Caffeine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
- Caffeine; LC-ESI-QQ; MS2; CE:30 eV; [M+H]+
- CAFFEINE; CI-B; MS
- Caffeine; LC-ESI-Q; MS; POS; 15 V, 30 V
- Caffeine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
- Caffeine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; 110 V
- Classics_Caffeine[1]
- Caffeine; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
- caffeine.proton
- Caffeine; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
- Caffeine; MALDI-TOFTOF; MS2; CE: 20 kV; [M+H]+
- caffeine; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; 30 V
- Caffeine; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
- Caffeine; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M+H]+
- CAFFEINE; EI-B; MS
- Caffeine; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
- Caffeine; GC-EI-TOF; MS; 0 TMS; BP:109
- CAFFEINE; EI-B; MS
- Classics_Caffeine[2]
- CAFFEINE_FULL_JUIII-058_caffeine_tablet_crushed_filtered_CDCl3_06_19_2024_FULL[13]
- Caffeine; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
- caffeine.c13
- 1,3,7-TRIMETHYLXANTHINE; EI-B; MS
- Caffeine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
- caffeine; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+
- Classics_Caffeine[5]
- Caffeine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
- Caffeine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
- Caffeine; LC-ESI-IT; MS2; m/z: 195.1; [M+H]+
- Caffeine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
- caffeine.noesy
- Classics_Caffeine[6]
- Caffeine; GC-EI-TOF; MS; 0 TMS; BP:109
- Caffeine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
- CAFFEINE_FULL_JUIII-058_caffeine_tablet_crushed_filtered_CDCl3_06_19_2024_FULL[12]
- Caffeine; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
- Caffeine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
- Caffeine; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+
- Caffeine; LC-ESI-Q; MS; POS; 45 V
- Caffeine; LC-ESI-QTOF; MS2; 10 V
- Caffeine; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+
- Classics_Caffeine[4]
- 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; CE: Ramp 14.5-21.8 eV; R=35000; [M+H]+
- Caffeine; LC-ESI-QTOF; MS2; 150 V
- Caffeine; LC-ESI-Q; MS; POS; 60 V
- 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=nominal; [M+H]+
-
1,5,8-trimethylazuleno[6,5-b]furan Molecule
InChIKey LMVGRKPOXLBIFQ-UHFFFAOYSA-N Molecular Formula C15H14O
Related Dataset(s)
- NMR_Bruker-FID[11]
- Fourier transform infrared spectroscopy (FTIR)
- NMR_Bruker-FID[16]
- NMR_Bruker-FID[14]
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- NMR_Bruker-FID[13]
- 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
- gas chromatography-mass spectrometry (GCMS)
- 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY)
- NMR_Bruker-FID[12]
- electrospray ionisation tandem mass spectrometry (ESI-MS2)
- ultraviolet-visible spectrophotometry (UV-VIS)
- NMR_Bruker-FID[17]
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- NMR_Bruker-FID[15]
- 1H--1H correlation spectroscopy (1H-1H COSY)
- 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
-
1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one Molecule
InChIKey DXDRHHKMWQZJHT-UHFFFAOYSA-N Molecular Formula C15H12O4
Related Dataset(s)
- YAC_3P (Compound 19) Isoliquiritigenin[16]
- YAC_3P (Compound 19) Isoliquiritigenin[17]
- 2',4,4'-Trihydroxychalcone; LC-ESI-QTOF; MS2
- isoliquiritigenin; LC-ESI-QTOF; MS2
- isoliquiritigenin; LC-ESI-QTOF; MS2
- YAC_3P (Compound 19) Isoliquiritigenin[12]
- isoliquiritigenin; LC-ESI-QTOF; MS2
- isoliquiritigenin; LC-ESI-QTOF; MS2
- isoliquiritigenin; LC-ESI-QTOF; MS2
- isoliquiritigenin; LC-ESI-QTOF; MS2
- 2',4,4'-Trihydroxychalcone; LC-ESI-QTOF; MS2
- isoliquiritigenin; LC-ESI-QTOF; MS2
- isoliquiritigenin; LC-ESI-QTOF; MS2
- isoliquiritigenin; LC-ESI-QTOF; MS2
- isoliquiritigenin; LC-ESI-QTOF; MS2
- YAC_3P (Compound 19) Isoliquiritigenin[15]
- isoliquiritigenin; LC-ESI-QTOF; MS2
- YAC_3P (Compound 19) Isoliquiritigenin[13]
- YAC_3P (Compound 19) Isoliquiritigenin[11]
- YAC_3P (Compound 19) Isoliquiritigenin[99999]
- isoliquiritigenin; LC-ESI-QTOF; MS2
- YAC_3P (Compound 19) Isoliquiritigenin[14]
-
1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocycl... Molecule
InChIKey JERGUCIJOXJXHF-UHFFFAOYSA-N
Related Dataset(s)
