Dataset

Styrene; GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU501104 contains the MS2 mass spectrum of Styrene with the InChIkey PPBRXRYQALVLMV-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
SMILES C=CC1=CC=CC=C1
InChI Key PPBRXRYQALVLMV-UHFFFAOYSA-N
Molecular Formula C8H8
Exact Mass 104.063 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU501104
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MetadataPublished 2021-04-19
Related Molecule
  • styrene
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    STYRENE rxnorm
    J4.006A Nikkaji
    DTXSID2021284 EPA CompTox Dashboard
    ZZZTKA CCDC
    ZINC000000968269 ZINC
    CB62131209 ChemicalBook
    C19506 KEGG Ligand
    CHEMBL285235 ChEMBL
    27452 ChEBI
    C07083 KEGG Ligand
    MCULE-4715354738 Mcule
    SCHEMBL140 SureChEMBL
    10005639 NMRShiftDB
    27452 Rhea
    CB3415111 ChemicalBook
    HMDB0034240 Human Metabolome Database
    1987 Brenda
    MTBLC27452 Metabolights
    7501 PubChem
    PD013855 ProbesDrugs
    44LJ2U959V FDA SRS
    68441-35-0 ACToR
    9003-53-6 ACToR
    15194292 PubChem: Thomson Pharma
    19361-62-7 ACToR
    12770-88-6 ACToR
    100-42-5 ACToR
    SYN PDBe
    68987-41-7 ACToR
    474647 eMolecules
    The data in this table is sourced from UniChem at EBI.