ACCESSION: MSBNK-BGC_Munich-RP018212
RECORD_TITLE: Homovanillic 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.841 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 181.0513
MS$FOCUSED_ION: PRECURSOR_M/Z 181.0506
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$SPLASH: splash10-0079-1900000000-9ac7222631e1227e8e13
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  77.0391 164 241
  94.0429 124 182
  95.0511 62 91
  108.0219 70 103
  109.0302 28 41
  122.0384 576 848
  123.0461 30 44
  137.0613 678 999
  153.0567 36 53
  181.0509 170 250
//