ACCESSION: MSBNK-RIKEN-PR303432
RECORD_TITLE: Isovitexin(4); 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: registered in RIKEN PlaSMA

CH$NAME: Isovitexin(4)
CH$COMPOUND_CLASS: Flavonoid C-glycosides
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.381
CH$SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O
CH$IUPAC: InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1
CH$LINK: INCHIKEY MYXNWGACZJSMBT-VJXVFPJBSA-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 3.9478
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 433.1129233

PK$SPLASH: splash10-01q9-0069000000-9b799dd157cb5d008d6e
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  109.02732 7.0 7
  121.0245 13.0 13
  121.03269 9.0 9
  161.0618 7.0 7
  164.04289 6.0 6
  165.01599 8.0 8
  177.01453 6.0 6
  191.03773 7.0 7
  215.03986 7.0 7
  217.04758 5.0 5
  230.01143 6.0 6
  243.03038 17.0 17
  255.02103 8.0 8
  267.06793 54.0 54
  268.06042 6.0 6
  270.05283 8.0 8
  271.04367 9.0 9
  271.05902 46.0 46
  271.07214 12.0 12
  277.27075 8.0 8
  279.07422 7.0 7
  281.07724 62.0 62
  282.07727 10.0 10
  283.02109 5.0 5
  283.06134 1000.0 999
  284.06296 176.0 176
  284.07562 66.0 66
  284.97675 5.0 5
  285.0618 35.0 35
  285.0755 14.0 14
  295.04642 30.0 30
  295.06326 79.0 79
  295.0965 11.0 11
  296.0481 9.0 9
  296.05893 8.0 8
  297.03525 9.0 9
  297.0564 8.0 8
  297.06454 21.0 21
  297.08115 10.0 10
  298.06784 6.0 6
  305.09552 15.0 15
  307.05676 7.0 7
  307.07455 13.0 13
  308.07776 6.0 6
  309.035 11.0 11
  309.0777 239.0 239
  310.07315 46.0 46
  311.05664 16.0 16
  311.10324 8.0 8
  313.07101 596.0 595
  314.03516 8.0 8
  314.07306 110.0 110
  314.08691 27.0 27
  315.06805 8.0 8
  316.0914 7.0 7
  320.07098 13.0 13
  321.07953 20.0 20
  322.07703 7.0 7
  323.06186 24.0 24
  323.09137 227.0 227
  324.09775 49.0 49
  325.08609 6.0 6
  325.10342 9.0 9
  333.05508 10.0 10
  333.07706 89.0 89
  334.07782 13.0 13
  335.07211 12.0 12
  337.07004 218.0 218
  337.13486 7.0 7
  338.04773 6.0 6
  338.07532 37.0 37
  338.09 13.0 13
  341.10138 6.0 6
  349.03607 8.0 8
  349.06174 80.0 80
  349.07388 28.0 28
  350.08105 21.0 21
  351.08304 37.0 37
  351.10107 9.0 9
  352.09024 12.0 12
  352.10532 6.0 6
  361.05341 29.0 29
  361.07419 100.0 100
  361.08691 32.0 32
  362.0809 47.0 47
  363.08698 8.0 8
  367.08911 7.0 7
  379.08179 59.0 59
  379.10831 7.0 7
  380.08347 7.0 7
  397.08176 13.0 13
//