MassBank Record: PR310495

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7,8-Dihydroxycoumarin; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR310495
RECORD_TITLE: 7,8-Dihydroxycoumarin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: Annotation level-1

CH$NAME: 7,8-Dihydroxycoumarin
CH$COMPOUND_CLASS: Coumarin and derivatives
CH$FORMULA: C9H6O4
CH$EXACT_MASS: 178.143000000000000682121026329696178436279296875
CH$SMILES: OC1=C(O)C2=C(C=CC(=O)O2)C=C1
CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H
CH$LINK: INCHIKEY ATEFPOUAMCWAQS-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.65
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 179.03389
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0900000000-c6ab29c2e88bb2bad207
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  77.01987 61.0 11
  77.03866 167.0 29
  78.01664 23.0 4
  79.05711 25.0 4
  89.03818 53.0 9
  94.78166 30.0 5
  105.02473 36.0 6
  105.03413 147.0 26
  117.03074 65.0 11
  117.03603 30.0 5
  118.03537 35.0 6
  120.97643 23.0 4
  122.48891 41.0 7
  123.03002 18.0 3
  123.04351 376.0 66
  124.03951 28.0 5
  124.04719 20.0 4
  133.01633 61.0 11
  133.02846 1316.0 232
  134.0302 79.0 14
  135.04317 176.0 31
  136.04608 30.0 5
  149.95634 30.0 5
  151.04189 25.0 4
  151.05023 33.0 6
  161.0038 33.0 6
  161.01932 180.0 32
  161.03099 21.0 4
  178.02075 33.0 6
  178.98584 21.0 4
  178.99493 25.0 4
  179.03331 5677.0 999
//