ACCESSION: MSBNK-BGC_Munich-RP011803
RECORD_TITLE: Homogentisic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.22
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 118

CH$NAME: Homogentisic acid
CH$NAME: 2-(2,5-dihydroxyphenyl)acetic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₈H₈O₄
CH$EXACT_MASS: 168.0423
CH$SMILES: OC(=O)CC1=CC(O)=CC=C1O
CH$IUPAC: InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
CH$LINK: CAS 451-13-8
CH$LINK: CHEBI 44747
CH$LINK: KEGG C00544
CH$LINK: PUBCHEM CID:780
CH$LINK: INCHIKEY IGMNYECMUMZDDF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 759
CH$LINK: COMPTOX DTXSID1060005

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$CHROMATOGRAPHY: RETENTION_TIME 1.387 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 390.0032
MS$FOCUSED_ION: PRECURSOR_M/Z 169.0495
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$SPLASH: splash10-014i-9000000000-61efc73dba1595bd48cb
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  55.0181 164 86
  66.0459 186 98
  67.0539 1886 999
  68.0582 46 24
  77.0386 112 59
  95.0483 570 301
  123.044 60 31
//