ACCESSION: MSBNK-BGC_Munich-RP018303
RECORD_TITLE: Trans-Cinnamic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.24
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.950 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 131.0492
MS$FOCUSED_ION: PRECURSOR_M/Z 149.0597
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$SPLASH: splash10-0f6t-7900000000-fab20a43f1213374aadd
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  46.0527 108 1
  65.0022 118 1
  65.0381 314 4
  73.0074 112 1
  74.0145 300 3
  76.0301 384 4
  79.0534 8256 107
  80.025 104 1
  81.0327 1432 18
  91.0543 82 1
  95.0486 76772 999
  102.046 6596 85
  103.0538 62482 813
  104.0574 4978 64
  105.0445 28998 377
  118.064 230 2
  121.0652 122 1
  129.0436 258 3
  131.0489 320 4
//