ACCESSION: MSBNK-RIKEN-PR303420
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$SPLASH: splash10-001i-0059300000-a8e8ef7aa01675711f68
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  61.03226 8.0 8
  95.57778 5.0 5
  119.04899 5.0 5
  121.03062 13.0 13
  145.02879 15.0 15
  149.02663 12.0 12
  163.04216 13.0 13
  165.01674 88.0 88
  177.01288 13.0 13
  179.03162 6.0 6
  183.20807 6.0 6
  187.04161 20.0 20
  187.05031 10.0 10
  195.02972 5.0 5
  202.06079 9.0 9
  203.03804 5.0 5
  214.09741 7.0 7
  215.01131 5.0 5
  239.03825 7.0 7
  243.02925 22.0 22
  254.05914 5.0 5
  256.07306 9.0 9
  262.4299 5.0 5
  267.05991 46.0 46
  267.07104 9.0 9
  268.05743 12.0 12
  268.07285 5.0 5
  270.04929 17.0 17
  270.06689 6.0 6
  271.06235 62.0 62
  279.07397 10.0 10
  279.35397 6.0 6
  281.03983 6.0 6
  281.0498 5.0 5
  281.07812 57.0 57
  281.08777 23.0 23
  282.0787 28.0 28
  282.97665 5.0 5
  283.03445 25.0 25
  283.05997 923.0 922
  284.06638 266.0 266
  285.06647 28.0 28
  291.00531 6.0 6
  291.46661 5.0 5
  293.06879 7.0 7
  293.08899 6.0 6
  294.03064 7.0 7
  295.05801 117.0 117
  295.10046 24.0 24
  296.07364 36.0 36
  296.72281 6.0 6
  305.01437 8.0 8
  305.06198 13.0 13
  305.0784 15.0 15
  306.08167 8.0 8
  307.06424 33.0 33
  308.05991 11.0 11
  308.07254 13.0 13
  308.96872 6.0 6
  309.03952 25.0 25
  309.07965 162.0 162
  310.04385 5.0 5
  310.06638 12.0 12
  310.07907 39.0 39
  310.09119 12.0 12
  311.04648 13.0 13
  311.06628 25.0 25
  311.09055 7.0 7
  312.05627 5.0 5
  313.02356 5.0 5
  313.03772 9.0 9
  313.07123 657.0 656
  314.07486 153.0 153
  315.08276 15.0 15
  321.06519 7.0 7
  323.07629 31.0 31
  323.09329 120.0 120
  324.0918 11.0 11
  324.10211 8.0 8
  325.06812 8.0 8
  330.07379 5.0 5
  331.05997 5.0 5
  331.58563 5.0 5
  333.08817 30.0 30
  334.07147 5.0 5
  336.06778 9.0 9
  336.10843 6.0 6
  337.03827 16.0 16
  337.07086 325.0 325
  337.10739 9.0 9
  338.05191 17.0 17
  338.07693 104.0 104
  339.07208 23.0 23
  339.08499 11.0 11
  339.10129 8.0 8
  349.04565 6.0 6
  349.06818 56.0 56
  349.08295 24.0 24
  350.08038 13.0 13
  351.06516 14.0 14
  351.10263 15.0 15
  361.05594 22.0 22
  361.07309 127.0 127
  362.06851 18.0 18
  362.0838 9.0 9
  364.08389 9.0 9
  367.0488 11.0 11
  367.08286 288.0 288
  368.08911 69.0 69
  369.06995 8.0 8
  373.07968 6.0 6
  379.06403 38.0 38
  379.08295 189.0 189
  380.07935 8.0 8
  380.09158 29.0 29
  381.08762 11.0 11
  382.08826 5.0 5
  397.07529 51.0 51
  397.09723 155.0 155
  398.09875 41.0 41
  399.12082 8.0 8
  400.00079 5.0 5
  415.03561 5.0 5
  415.06934 13.0 13
  415.10306 274.0 274
  416.07928 12.0 12
  416.11313 46.0 46
  417.1767 6.0 6
  433.05435 9.0 9
  433.07684 14.0 14
  433.11093 1000.0 999
  433.16611 7.0 7
//