MassBank Record: PR309349

Home Search Record Index

6,7-Dihydroxycoumarin-6-glucoside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR309349
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-SA NC
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: Annotation level-1

CH$NAME: 6,7-Dihydroxycoumarin-6-glucoside
CH$COMPOUND_CLASS: Coumarin and derivatives
CH$FORMULA: C15H16O9
CH$EXACT_MASS: 340.2839999999999918145476840436458587646484375
CH$SMILES: O=C2OC3=CC(O)=C(OC1OC(CO)C(O)C(O)C1(O))C=C3(C=C2)
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 2.87
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 339.07216
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0901000000-8d20495a6212edde9855
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  49.9537 22.0 1
  76.36678 19.0 1
  77.56171 26.0 2
  81.03317 18.0 1
  88.28438 38.0 2
  89.03549 24.0 2
  89.04084 85.0 5
  93.02809 52.0 3
  93.03448 43.0 3
  96.4509 19.0 1
  97.52282 25.0 2
  100.23411 45.0 3
  104.02821 26.0 2
  105.02263 29.0 2
  105.03414 243.0 16
  106.03404 70.0 4
  107.01339 24.0 2
  133.02805 1002.0 64
  133.04431 23.0 1
  133.25893 25.0 2
  134.03316 130.0 8
  134.09668 18.0 1
  142.25333 18.0 1
  148.00835 71.0 5
  148.01682 129.0 8
  149.02092 76.0 5
  163.03865 18.0 1
  176.01051 250.0 16
  176.03917 35.0 2
  177.0179 15637.0 999
  178.02087 1645.0 105
  179.02524 307.0 20
  180.14748 19.0 1
  196.47742 21.0 1
  196.70938 18.0 1
  219.03386 23.0 1
  339.07086 2639.0 169
//