ACCESSION: MSBNK-RIKEN-PR309233
RECORD_TITLE: Flavonol base + 5O, 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-2

CH$NAME: Flavonol base + 5O, O-Hex
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₃
CH$EXACT_MASS: 480.378
CH$SMILES: O=C2C(O)=C(OC=3C(OC1OC(CO)C(O)C(O)C1(O))=C(O)C=C(O)C2=3)C4=CC=C(O)C(O)=C4
CH$IUPAC: InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2
CH$LINK: INCHIKEY SJRXVLUZMMDCNG-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 4.11
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 479.083

PK$SPLASH: splash10-004i-0214900000-a5e1edcb96ccdde8b321
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  65.00212 18.0 6
  94.00558 20.0 7
  137.02313 74.0 25
  137.03181 29.0 10
  151.00392 429.0 144
  152.00627 27.0 9
  159.04469 20.0 7
  164.00909 44.0 15
  164.07361 21.0 7
  178.99852 291.0 98
  179.00493 119.0 40
  180.00307 28.0 9
  181.00363 20.0 7
  191.99867 23.0 8
  197.03825 21.0 7
  203.03177 23.0 8
  206.02444 25.0 8
  215.03725 24.0 8
  228.04221 26.0 9
  229.01109 23.0 8
  231.03305 18.0 6
  243.0519 20.0 7
  244.03171 20.0 7
  249.04076 18.0 6
  251.03384 18.0 6
  258.02063 18.0 6
  259.03326 27.0 9
  260.03647 27.0 9
  270.00174 18.0 6
  273.04535 19.0 6
  286.0047 43.0 14
  286.01562 20.0 7
  287.01068 20.0 7
  288.02844 20.0 7
  315.01123 20.0 7
  315.02054 20.0 7
  316.01718 101.0 34
  316.02869 154.0 52
  316.04721 18.0 6
  317.02899 1264.0 426
  317.33704 21.0 7
  318.03006 160.0 54
  319.02957 27.0 9
  319.03955 19.0 6
  335.01212 18.0 6
  383.2746 28.0 9
  394.34024 18.0 6
  425.78851 21.0 7
  449.08871 20.0 7
  450.08368 20.0 7
  477.06113 134.0 45
  477.08408 36.0 12
  478.06638 242.0 81
  478.08463 69.0 23
  479.08585 2967.0 999
  479.12006 29.0 10
//