ACCESSION: MSBNK-RIKEN-PR303428
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$SPLASH: splash10-001i-0049300000-39e85e5e8aa800b6f533
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
  107.01982 7.0 7
  119.04628 13.0 13
  121.02816 15.0 15
  121.03548 7.0 7
  145.01813 6.0 6
  145.03365 6.0 6
  159.03711 6.0 6
  162.44894 5.0 5
  163.00142 13.0 13
  163.0387 8.0 8
  163.04643 8.0 8
  165.01753 82.0 82
  166.02538 7.0 7
  167.09409 6.0 6
  175.92604 7.0 7
  177.01605 35.0 35
  187.03442 7.0 7
  191.03206 19.0 19
  195.03226 6.0 6
  199.02747 8.0 8
  199.04678 5.0 5
  209.06035 7.0 7
  210.06398 9.0 9
  225.02361 6.0 6
  228.07411 5.0 5
  229.06261 5.0 5
  240.07927 5.0 5
  243.02094 6.0 6
  243.0327 12.0 12
  256.04449 6.0 6
  256.07687 7.0 7
  259.07999 5.0 5
  267.06357 58.0 58
  267.08014 7.0 7
  268.06894 11.0 11
  270.05136 42.0 42
  271.05331 17.0 17
  271.06381 57.0 57
  272.07327 9.0 9
  273.07098 5.0 5
  279.07355 8.0 8
  281.08383 50.0 50
  282.0827 9.0 9
  282.09329 5.0 5
  283.00183 17.0 17
  283.02188 24.0 24
  283.0611 1000.0 999
  284.04474 12.0 12
  284.06281 156.0 156
  284.07391 44.0 44
  285.06952 17.0 17
  285.08075 12.0 12
  286.06491 13.0 13
  291.04706 8.0 8
  295.05603 82.0 82
  295.08566 9.0 9
  295.10217 15.0 15
  296.06906 37.0 37
  296.0921 8.0 8
  297.0285 5.0 5
  297.06906 18.0 18
  297.08145 15.0 15
  298.07794 9.0 9
  305.06851 9.0 9
  305.08478 27.0 27
  306.07935 7.0 7
  307.04535 9.0 9
  307.0629 15.0 15
  308.06802 29.0 29
  309.03125 10.0 10
  309.07526 211.0 211
  310.06213 8.0 8
  310.08148 62.0 62
  310.52289 5.0 5
  311.05948 30.0 30
  312.06424 5.0 5
  312.9906 6.0 6
  313.07132 589.0 588
  314.06531 47.0 47
  314.07693 139.0 139
  315.03641 6.0 6
  315.06607 6.0 6
  315.0831 10.0 10
  321.07074 9.0 9
  321.35843 6.0 6
  323.09039 170.0 170
  324.09763 35.0 35
  325.06067 9.0 9
  325.07819 16.0 16
  333.06708 11.0 11
  333.08185 23.0 23
  334.06973 14.0 14
  335.06 5.0 5
  337.02036 11.0 11
  337.04028 19.0 19
  337.07059 451.0 451
  338.06952 66.0 66
  339.07391 24.0 24
  340.06961 8.0 8
  349.07001 82.0 82
  349.08405 24.0 24
  350.06827 42.0 42
  351.08609 26.0 26
  351.10086 12.0 12
  352.07794 22.0 22
  361.06213 50.0 50
  361.07999 66.0 66
  362.0733 32.0 32
  367.03433 12.0 12
  367.08246 313.0 313
  368.0679 18.0 18
  368.08914 100.0 100
  369.09277 6.0 6
  370.08493 9.0 9
  379.04498 5.0 5
  379.08099 209.0 209
  379.63171 9.0 9
  380.08496 38.0 38
  381.09637 9.0 9
  389.28363 5.0 5
  397.08975 232.0 232
  398.09775 74.0 74
  399.08789 14.0 14
  415.09988 273.0 273
  415.20352 6.0 6
  416.10544 71.0 71
  417.09644 5.0 5
  417.10904 9.0 9
  417.14697 7.0 7
  424.64404 5.0 5
  433.02322 12.0 12
  433.11465 975.0 974
  433.17654 6.0 6
//