ACCESSION: MSBNK-BGC_Munich-RP016702
RECORD_TITLE: Caffeic acid; LC-ESI-QTOF; MS2; CE: 20; 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 167

CH$NAME: Caffeic acid
CH$NAME: (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₉H₈O₄
CH$EXACT_MASS: 180.0423
CH$SMILES: O=C(O)\C=C\c1cc(O)c(O)cc1
CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
CH$LINK: CAS 331-39-5
CH$LINK: CHEBI 16433
CH$LINK: KEGG C01481
CH$LINK: PUBCHEM CID:689043
CH$LINK: INCHIKEY QAIPRVGONGVQAS-DUXPYHPUSA-N
CH$LINK: CHEMSPIDER 600426

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.706 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.0384
MS$FOCUSED_ION: PRECURSOR_M/Z 181.0495
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$SPLASH: splash10-03di-2900000000-1f72f66e5b730373d5bc
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  55.0179 42 1
  61.0392 74 2
  62.0155 44 1
  65.038 464 17
  66.0421 88 3
  68.0581 78 2
  68.9971 494 18
  77.0379 822 30
  79.0538 1592 59
  81.0337 202 7
  83.0494 162 6
  89.038 4648 174
  90.0181 42 1
  90.0421 378 14
  91.0543 526 19
  94.0003 54 2
  95.049 1294 48
  105.0338 662 24
  105.0455 122 4
  105.9778 98 3
  107.0486 1468 55
  108.0524 226 8
  111.0445 184 6
  115.029 42 1
  115.0415 78 2
  117.0332 2764 104
  118.037 130 4
  123.0403 74 2
  124.0041 36 1
  128.0097 50 1
  132.0216 36 1
  133.0293 440 16
  133.0525 74 2
  135.0434 3580 134
  136.0262 116 4
  136.0477 246 9
  139.036 146 5
  141.0046 40 1
  145.0276 5202 195
  146.0321 690 25
  147.0323 82 3
  147.0399 52 1
  148.0028 38 1
  151.0399 132 4
  158.0461 40 1
  163.0384 26548 999
  164.0423 2242 84
  179.0324 314 11
  179.0459 42 1
//