ACCESSION: MSBNK-RIKEN-PR310924
RECORD_TITLE: Flavonol base + 5O, O-Hex, O-Hex; 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: Annotation level-3

CH$NAME: Flavonol base + 5O, O-Hex, O-Hex
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₂₇H₃₀O₁₈
CH$EXACT_MASS: 642.519
CH$SMILES: O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC3=CC(O)=CC(O)=C23)C5=CC(O)=C(O)C(OC4OC(CO)C(O)C(O)C4(O))=C5
CH$IUPAC: InChI=1S/C27H30O18/c28-5-13-17(34)20(37)22(39)26(43-13)42-12-2-7(1-10(32)16(12)33)24-25(19(36)15-9(31)3-8(30)4-11(15)41-24)45-27-23(40)21(38)18(35)14(6-29)44-27/h1-4,13-14,17-18,20-23,26-35,37-40H,5-6H2
CH$LINK: INCHIKEY FEWRYXXFMHQZRI-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 3.34
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 643.1511

PK$SPLASH: splash10-0159-0009501000-61baa7a2f35e3d891a01
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  97.03185 20.0 37
  145.04807 21.0 39
  156.10016 17.0 31
  209.0433 18.0 33
  216.97495 20.0 37
  278.80072 17.0 31
  319.0448 542.0 999
  320.04495 46.0 85
  321.04568 48.0 88
  336.69098 17.0 31
  472.2951 17.0 31
  479.1087 25.0 46
  481.08463 128.0 236
  481.09891 206.0 380
  482.09836 19.0 35
  608.43073 17.0 31
  643.13727 59.0 109
  643.15814 23.0 42
//