ACCESSION: MSBNK-BGC_Munich-RP012012
RECORD_TITLE: Pyrocatechol; 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 120

CH$NAME: Pyrocatechol
CH$NAME: benzene-1,2-diol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₆H₆O₂
CH$EXACT_MASS: 110.0368
CH$SMILES: OC1=CC=CC=C1O
CH$IUPAC: InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
CH$LINK: CAS 120-80-9
CH$LINK: CHEBI 18135
CH$LINK: KEGG C15571
CH$LINK: PUBCHEM CID:289
CH$LINK: INCHIKEY YCIMNLLNPGFGHC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13837760
CH$LINK: COMPTOX DTXSID3020257

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$CHROMATOGRAPHY: RETENTION_TIME 2.599 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 109.0289
MS$FOCUSED_ION: PRECURSOR_M/Z 109.0295
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$SPLASH: splash10-0a4i-1900000000-109951428a5ca278b5fc
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  80.0224 120 14
  81.0305 1558 184
  108.0211 4174 493
  109.029 8454 999
  138.0203 44 5
//