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MassBank Record: PR309254

Flavonol base + 3O, 1MeO, O-dHex-dHex; LC-ESI-QTOF; MS2

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

ACCESSION: PR309254
RECORD_TITLE: Flavonol base + 3O, 1MeO, O-dHex-dHex; 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$NAME: Flavonol base + 3O, 1MeO, O-dHex-dHex
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C28H32O15
CH$EXACT_MASS: 608.549
CH$SMILES: O=C3C(OC2OC(C)C(OC1OC(C)C(O)C(O)C1(O))C(O)C2(O))=C(OC4=CC(OC)=CC(O)=C34)C=5C=CC(O)=C(O)C=5
CH$IUPAC: InChI=1S/C28H32O15/c1-9-18(32)20(34)22(36)27(39-9)42-24-10(2)40-28(23(37)21(24)35)43-26-19(33)17-15(31)7-12(38-3)8-16(17)41-25(26)11-4-5-13(29)14(30)6-11/h4-10,18,20-24,27-32,34-37H,1-3H3
CH$LINK: INCHIKEY DGFGSUOQDJHNFL-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 4
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 607.1657

PK$SPLASH: splash10-0900-0008906000-40801816ca67935b6dba
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  192.21764 18.0 30
  223.79431 19.0 31
  241.62135 18.0 30
  243.03307 27.0 45
  300.02393 21.0 35
  313.03189 34.0 56
  313.04465 129.0 213
  314.03122 63.0 104
  314.04553 52.0 86
  315.05023 424.0 700
  315.07376 23.0 38
  316.04367 25.0 41
  402.4635 37.0 61
  417.33405 20.0 33
  435.18762 20.0 33
  460.11539 39.0 64
  461.08911 56.0 92
  461.1069 237.0 391
  461.12515 78.0 129
  462.10477 288.0 476
  463.11505 25.0 41
  464.09827 22.0 36
  464.1152 18.0 30
  607.16876 605.0 999
//

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