ACCESSION: MSBNK-BGC_Munich-RP018312
RECORD_TITLE: Trans-Cinnamic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 183

CH$NAME: Trans-Cinnamic acid
CH$NAME: CINNAMIC ACID
CH$NAME: (E)-3-phenylprop-2-enoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₉H₈O₂
CH$EXACT_MASS: 148.0524
CH$SMILES: O=C(O)\C=C\c1ccccc1
CH$IUPAC: InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
CH$LINK: CAS 621-82-9
CH$LINK: CHEBI 35697
CH$LINK: KEGG C10438
CH$LINK: PUBCHEM CID:444539
CH$LINK: INCHIKEY WBYWAXJHAXSJNI-VOTSOKGWSA-N
CH$LINK: CHEMSPIDER 392447
CH$LINK: COMPTOX DTXSID5022489

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.952 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 147.046
MS$FOCUSED_ION: PRECURSOR_M/Z 147.0452
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-0ufr-5900000000-f6e4d00745fd50698e28
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  77.0395 642 587
  85.0288 36 32
  103.0558 1092 999
//