MassBank Record: PR303112

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6,7-Dihydroxycoumarin; LC-ESI-QTOF; MS2

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

ACCESSION: PR303112
RECORD_TITLE: 6,7-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: registered in RIKEN PlaSMA

CH$NAME: 6,7-Dihydroxycoumarin
CH$COMPOUND_CLASS: 6,7-dihydroxycoumarins
CH$FORMULA: C9H6O4
CH$EXACT_MASS: 178.143000000000000682121026329696178436279296875
CH$SMILES: OC1=CC2=C(C=CC(=O)O2)C=C1O
CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
CH$LINK: INCHIKEY ILEDWLMCKZNDJK-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 2.8714
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 179.0338851
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-1900000000-9721663bdf8ff2d87ee5
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  67.04568 31.0 31
  67.05699 27.0 27
  67.34476 27.0 27
  68.05528 52.0 52
  77.03924 120.0 120
  77.04494 49.0 49
  78.04707 52.0 52
  105.03043 86.0 86
  105.03635 67.0 67
  107.0578 65.0 65
  117.03763 72.0 72
  121.02705 72.0 72
  123.02196 30.0 30
  123.04276 1000.0 999
  123.04816 351.0 351
  123.1722 24.0 24
  124.04641 29.0 29
  124.05236 90.0 90
  125.05436 34.0 34
  132.01872 41.0 41
  132.95438 37.0 37
  133.01884 164.0 164
  133.02687 173.0 173
  133.03596 71.0 71
  134.02768 35.0 35
  135.04601 49.0 49
  151.04082 60.0 60
  178.54471 23.0 23
  179.03162 61.0 61
//