ACCESSION: MSBNK-BGC_Munich-RP018203
RECORD_TITLE: Homovanillic 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 182

CH$NAME: Homovanillic acid
CH$NAME: 2-(4-hydroxy-3-methoxyphenyl)acetic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₉H₁₀O₄
CH$EXACT_MASS: 182.0579
CH$SMILES: O=C(O)Cc1cc(OC)c(O)cc1
CH$IUPAC: InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
CH$LINK: CAS 306-08-1
CH$LINK: CHEBI 545959
CH$LINK: KEGG C05582
CH$LINK: PUBCHEM CID:1738
CH$LINK: INCHIKEY QRMZSPFSDQBLIX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1675
CH$LINK: COMPTOX DTXSID5059791

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$CHROMATOGRAPHY: RETENTION_TIME 2.844 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 137.0599
MS$FOCUSED_ION: PRECURSOR_M/Z 183.0652
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$SPLASH: splash10-0006-9100000000-561562da5314de42259b
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  45.0447 72 1
  53.0129 84 1
  76.0314 106 1
  79.0173 242 4
  79.0536 3180 54
  81.0327 5744 97
  81.0699 822 13
  85.0276 88 1
  91.0543 1632 27
  93.0335 592 10
  94.0408 58768 999
  97.0278 60 1
  105.0441 446 7
  107.0493 536 9
  109.0279 922 15
  112.0517 64 1
  122.0359 6564 111
  123.0394 730 12
  135.0409 164 2
  137.0592 3276 55
  138.0626 438 7
//