ACCESSION: MSBNK-RIKEN-PR303089
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-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$NAME: 7,8-Dihydroxycoumarin
CH$COMPOUND_CLASS: 7,8-dihydroxycoumarins
CH$FORMULA: C₉H₆O₄
CH$EXACT_MASS: 178.143
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 3.647717
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$SPLASH: splash10-004i-0900000000-6e50e39ba4c22f908c7f
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  67.05151 6.0 6
  77.03901 26.0 26
  77.04223 8.0 8
  79.05093 5.0 5
  79.05763 9.0 9
  86.26543 6.0 6
  89.04123 5.0 5
  95.05254 9.0 9
  105.03397 44.0 44
  105.05782 9.0 9
  107.0435 7.0 7
  117.02834 7.0 7
  117.03548 22.0 22
  117.04088 9.0 9
  123.04551 92.0 92
  124.04655 13.0 13
  131.00595 5.0 5
  133.02809 275.0 275
  134.02657 7.0 7
  134.03621 28.0 28
  134.0406 10.0 10
  135.03984 7.0 7
  135.0477 27.0 27
  150.03569 8.0 8
  161.01912 24.0 24
  161.76657 7.0 7
  178.99019 6.0 6
  179.00151 18.0 18
  179.01453 16.0 16
  179.0345 1000.0 999
//