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MassBank Record: PR309224

Flavonol base + 4O, 1MeO; LC-ESI-QTOF; MS2

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

ACCESSION: PR309224
RECORD_TITLE: Flavonol base + 4O, 1MeO; 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$NAME: Flavonol base + 4O, 1MeO
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C16H12O8
CH$EXACT_MASS: 332.264
CH$SMILES: O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC(O)=C(O)C(OC)=C3
CH$IUPAC: InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3
CH$LINK: INCHIKEY CFYMYCCYMJIYAB-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 5.37
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 331.0448

PK$SPLASH: splash10-001i-0429000000-60744e7f05466b2321d6
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  100.11325 20.0 17
  107.01025 27.0 22
  107.01379 80.0 66
  119.05064 35.0 29
  125.02151 20.0 17
  131.02731 19.0 16
  133.02692 24.0 20
  141.01654 21.0 17
  149.99414 21.0 17
  151.00264 333.0 275
  151.03752 34.0 28
  152.00819 66.0 55
  173.02321 18.0 15
  178.99081 27.0 22
  178.99649 66.0 55
  179.00494 42.0 35
  179.03818 31.0 26
  179.99713 18.0 15
  180.00327 30.0 25
  188.03882 20.0 17
  188.05089 25.0 21
  189.01648 18.0 15
  200.05688 38.0 31
  203.02347 25.0 21
  203.04027 62.0 51
  216.0424 39.0 32
  226.03586 19.0 16
  231.03362 33.0 27
  244.03847 18.0 15
  245.00784 25.0 21
  246.02101 21.0 17
  252.0986 20.0 17
  258.01532 47.0 39
  259.02905 48.0 40
  270.01743 40.0 33
  271.02283 46.0 38
  271.03494 25.0 21
  287.01178 60.0 50
  300.03094 18.0 15
  315.0137 18.0 15
  316.00186 70.0 58
  316.02063 216.0 179
  316.03851 27.0 22
  316.78195 21.0 17
  317.01813 44.0 36
  318.03741 22.0 18
  329.02768 85.0 70
  330.03183 157.0 130
  331.04489 1208.0 999
//

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