ACCESSION: MSBNK-RIKEN-PR303424
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$SPLASH: splash10-01q9-0069000000-454d8a219b9aaa6a3379
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  85.02747 7.0 7
  97.03138 6.0 6
  109.02773 8.0 8
  121.03095 9.0 9
  145.02663 6.0 6
  163.02963 7.0 7
  165.01849 7.0 7
  177.02164 10.0 10
  195.02844 8.0 8
  215.03233 6.0 6
  233.42026 5.0 5
  267.06314 56.0 56
  269.07602 8.0 8
  270.04761 10.0 10
  270.06104 10.0 10
  271.06052 93.0 93
  272.05829 6.0 6
  281.04788 6.0 6
  281.078 54.0 54
  282.06537 6.0 6
  283.01929 7.0 7
  283.06091 1000.0 999
  283.10114 6.0 6
  284.0657 217.0 217
  285.05554 15.0 15
  285.06378 27.0 27
  285.07681 34.0 34
  286.07764 10.0 10
  295.05267 48.0 48
  295.06339 52.0 52
  295.07538 18.0 18
  295.10095 12.0 12
  296.06952 16.0 16
  297.04083 8.0 8
  297.073 7.0 7
  305.07455 8.0 8
  305.09204 18.0 18
  307.05295 21.0 21
  307.06598 9.0 9
  308.06573 19.0 19
  309.00824 6.0 6
  309.03488 28.0 28
  309.07639 254.0 254
  310.05139 7.0 7
  310.07095 32.0 32
  310.0831 74.0 74
  313.03409 5.0 5
  313.06985 637.0 636
  314.07281 118.0 118
  314.08313 48.0 48
  315.07648 5.0 5
  315.09818 12.0 12
  319.06845 6.0 6
  321.05432 8.0 8
  321.07904 22.0 22
  323.04739 9.0 9
  323.09158 235.0 235
  323.12122 5.0 5
  324.08841 33.0 33
  324.10266 22.0 22
  326.08212 7.0 7
  333.0531 6.0 6
  333.07455 49.0 49
  333.09113 11.0 11
  334.08307 6.0 6
  335.06033 20.0 20
  336.06268 6.0 6
  337.00577 6.0 6
  337.07333 201.0 201
  338.06094 20.0 20
  338.07642 46.0 46
  339.07333 17.0 17
  349.06805 133.0 133
  349.07965 47.0 47
  350.04028 6.0 6
  350.07501 36.0 36
  350.09412 10.0 10
  351.07904 11.0 11
  351.10349 5.0 5
  361.05972 33.0 33
  361.07169 103.0 103
  362.06775 21.0 21
  362.08041 20.0 20
  367.08469 13.0 13
  379.07895 36.0 36
  379.09552 20.0 20
  380.08701 16.0 16
  380.09988 6.0 6
  397.08951 7.0 7
//