ACCESSION: MSBNK-RIKEN-PR303416
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$SPLASH: splash10-01q9-0069000000-f49d8957e76c28574900
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  103.04052 7.0 7
  120.05284 10.0 10
  121.02516 18.0 18
  149.01939 7.0 7
  149.05383 8.0 8
  165.02089 27.0 27
  182.66045 7.0 7
  243.03006 14.0 14
  256.08228 5.0 5
  267.06042 25.0 25
  267.07196 32.0 32
  268.06317 5.0 5
  268.08127 12.0 12
  269.06857 9.0 9
  270.03922 10.0 10
  270.04929 25.0 25
  271.06003 50.0 50
  272.05688 13.0 13
  277.07977 9.0 9
  281.048 11.0 11
  281.07483 19.0 19
  281.08386 53.0 53
  282.09296 13.0 13
  283.06009 1000.0 999
  284.06418 225.0 225
  285.0715 36.0 36
  294.05011 8.0 8
  295.05942 121.0 121
  295.09329 20.0 20
  295.10611 8.0 8
  296.07471 8.0 8
  296.10071 5.0 5
  297.06131 10.0 10
  297.07935 28.0 28
  298.07425 12.0 12
  305.08163 12.0 12
  306.08167 6.0 6
  307.06622 11.0 11
  309.02905 25.0 25
  309.04919 23.0 23
  309.07431 257.0 257
  310.04025 8.0 8
  310.07474 64.0 64
  310.09436 6.0 6
  311.07553 6.0 6
  313.01498 5.0 5
  313.06973 626.0 625
  314.07639 118.0 118
  319.05765 13.0 13
  321.08215 25.0 25
  322.07877 12.0 12
  323.05963 9.0 9
  323.09299 256.0 256
  324.07547 5.0 5
  324.09613 40.0 40
  325.07098 9.0 9
  327.08105 6.0 6
  331.20831 6.0 6
  333.05887 7.0 7
  333.06873 20.0 20
  333.08627 19.0 19
  334.07651 28.0 28
  335.05081 9.0 9
  337.03537 8.0 8
  337.07224 214.0 214
  338.07516 57.0 57
  349.04922 17.0 17
  349.06055 48.0 48
  349.07306 125.0 125
  350.06183 6.0 6
  350.07639 25.0 25
  351.07513 8.0 8
  351.09207 16.0 16
  352.07758 9.0 9
  361.07248 98.0 98
  362.06992 24.0 24
  362.09027 10.0 10
  367.0643 6.0 6
  367.08624 15.0 15
  368.09348 6.0 6
  379.08096 88.0 88
  380.10623 7.0 7
//