ACCESSION: MSBNK-BGC_Munich-RP016801
RECORD_TITLE: p-Coumaric acid; LC-ESI-QTOF; MS2; CE: 10; 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 168

CH$NAME: p-Coumaric acid
CH$NAME: (E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₉H₈O₃
CH$EXACT_MASS: 164.0473
CH$SMILES: c1cc(ccc1/C=C/C(=O)O)O
CH$IUPAC: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
CH$LINK: CAS 501-98-4
CH$LINK: CHEBI 32374
CH$LINK: KEGG C00811
CH$LINK: PUBCHEM CID:637542
CH$LINK: INCHIKEY NGSWKAQJJWESNS-ZZXKWVIFSA-N
CH$LINK: CHEMSPIDER 553148
CH$LINK: COMPTOX DTXSID30901076

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.032 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 147.0436
MS$FOCUSED_ION: PRECURSOR_M/Z 165.0546
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$SPLASH: splash10-0002-0900000000-1bf925e562518c7f15ce
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  49.0288 50 1
  59.049 52 1
  65.0384 64 1
  76.0189 48 1
  80.047 124 2
  90.0064 60 1
  91.0534 328 6
  100.0177 48 1
  104.0368 60 1
  106.9994 78 1
  107.0238 68 1
  108.0198 62 1
  119.0481 404 8
  120.054 136 2
  123.0443 66 1
  126.0209 48 1
  127.9857 50 1
  128.0498 94 2
  130.0661 66 1
  139.0014 60 1
  143.0608 60 1
  147.0435 46848 999
  148.0471 3112 66
  164.0471 128 2
  165.0541 10468 223
//