MassBank Record: RP011802



 Homogentisic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP011802
RECORD_TITLE: Homogentisic acid; LC-ESI-QTOF; MS2; CE: 20; 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$LINK: CHEMSPIDER 759
AC$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 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-9300000000-0f1ca8f975a37fc583d2 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 65.0381 492 999 66.0457 54 109 69.034 58 117 94.0408 70 142 121.0285 94 190 149.0221 126 255 150.0271 44 89 //