ACCESSION: MSBNK-RIKEN-PR306754
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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.638
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 177.01933224783

PK$SPLASH: splash10-004i-0900000000-d1b45a6fdceabdd36fdf
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  77.03849 11.0 11
  80.02245 8.0 8
  93.03109 45.0 45
  93.03825 7.0 7
  94.03669 5.0 5
  100.70676 5.0 5
  103.01823 8.0 8
  105.03087 78.0 78
  105.03841 38.0 38
  106.04013 13.0 13
  120.02171 8.0 8
  121.02946 208.0 208
  122.03203 16.0 16
  122.04305 6.0 6
  124.05155 5.0 5
  131.01366 10.0 10
  132.01828 13.0 13
  132.02493 19.0 19
  133.02892 169.0 169
  133.04642 8.0 8
  133.43329 8.0 8
  134.03668 5.0 5
  148.02174 10.0 10
  149.02454 114.0 114
  177.0181 1000.0 999
//