ACCESSION: MSBNK-RIKEN-PR303110
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-NC-SA
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: 178.143
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$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 179.0338851

PK$SPLASH: splash10-004i-0900000000-3e5f9bbd133ceff445ce
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  79.68124 5.0 5
  89.03803 7.0 7
  92.44192 6.0 6
  94.0442 5.0 5
  105.02817 9.0 9
  105.036 20.0 20
  109.02772 5.0 5
  123.03072 12.0 12
  123.04402 123.0 123
  123.81423 7.0 7
  124.04826 21.0 21
  133.02971 91.0 91
  134.03764 7.0 7
  135.04395 26.0 26
  135.25854 5.0 5
  135.62888 5.0 5
  151.02637 14.0 14
  151.03822 47.0 47
  151.04962 12.0 12
  152.04836 8.0 8
  161.03484 15.0 15
  178.02559 21.0 21
  178.13542 6.0 6
  178.99141 5.0 5
  179.03526 1000.0 999
  179.06252 6.0 6
//