ACCESSION: MSBNK-RIKEN-PR306865
RECORD_TITLE: 6,7-Dihydroxycoumarin-6-glucoside; 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$NAME: 6,7-Dihydroxycoumarin-6-glucoside
CH$COMPOUND_CLASS: Coumarin glycosides
CH$FORMULA: C₁₅H₁₆O₉
CH$EXACT_MASS: 340.284
CH$SMILES: OCC1OC(OC2=C(O)C=C3OC(=O)C=CC3=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2
CH$LINK: INCHIKEY XHCADAYNFIFUHF-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 2.871783
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 339.07215564783

PK$SPLASH: splash10-057i-1900000000-1022345ea031701f35b8
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  65.04226 22.0 22
  77.03694 104.0 104
  77.04188 76.0 76
  81.03257 50.0 50
  89.03855 518.0 517
  92.0263 34.0 34
  93.03223 46.0 46
  102.74265 22.0 22
  104.02371 256.0 256
  105.03283 796.0 795
  106.03796 38.0 38
  107.0111 72.0 72
  107.01691 27.0 27
  109.02985 85.0 85
  120.02171 190.0 190
  121.02883 264.0 264
  131.01562 68.0 68
  133.02704 1000.0 999
  133.04135 23.0 23
  134.03162 68.0 68
  148.01552 32.0 32
  149.02225 116.0 116
  150.02547 34.0 34
  176.00896 55.0 55
  177.01758 935.0 934
  178.01643 46.0 46
  178.68692 22.0 22
//