ACCESSION: MSBNK-RIKEN-PR306845
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$SPLASH: splash10-001i-2900000000-1e7ee232144ab18e38da
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  53.03938 21.0 21
  77.03579 67.0 67
  77.0396 58.0 58
  79.01879 51.0 51
  81.03618 18.0 18
  89.03738 338.0 338
  90.04156 184.0 184
  93.03498 92.0 92
  103.48642 17.0 17
  104.0248 250.0 250
  105.03246 548.0 547
  106.03039 24.0 24
  106.03692 34.0 34
  107.00616 23.0 23
  107.01234 77.0 77
  108.01871 36.0 36
  116.21396 27.0 27
  120.0224 107.0 107
  121.02242 16.0 16
  121.03147 52.0 52
  130.62982 29.0 29
  131.01337 27.0 27
  131.02267 20.0 20
  133.02896 1000.0 999
  134.03262 115.0 115
  139.0379 19.0 19
  148.01517 144.0 144
  149.0239 179.0 179
  176.0092 24.0 24
  176.01772 17.0 17
  177.01996 468.0 468
  178.01984 19.0 19
  178.03014 17.0 17
//