ACCESSION: MSBNK-RIKEN-PR303412
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$SPLASH: splash10-001i-0049400000-b1c74c57eb8d0b436d4d
PK$NUM_PEAK: 144
PK$PEAK: m/z int. rel.int.
  91.04367 6.0 6
  103.03625 6.0 6
  103.04355 5.0 5
  107.03558 8.0 8
  109.03143 9.0 9
  119.0523 25.0 25
  121.0294 9.0 9
  145.02808 6.0 6
  146.03268 6.0 6
  149.02586 13.0 13
  150.02824 5.0 5
  163.03142 6.0 6
  163.04482 10.0 10
  165.02324 30.0 30
  165.23842 5.0 5
  166.02112 6.0 6
  170.52261 5.0 5
  173.02832 7.0 7
  174.02249 5.0 5
  177.0191 25.0 25
  178.97897 9.0 9
  181.86949 8.0 8
  183.35655 8.0 8
  187.0376 16.0 16
  187.04701 6.0 6
  195.03174 14.0 14
  203.07191 5.0 5
  205.05139 8.0 8
  214.9285 7.0 7
  215.03271 9.0 9
  220.65987 8.0 8
  228.0733 8.0 8
  234.35602 7.0 7
  239.0679 10.0 10
  243.03349 8.0 8
  252.33551 11.0 11
  255.02045 6.0 6
  258.65143 5.0 5
  267.05167 13.0 13
  267.06519 21.0 21
  269.9451 6.0 6
  270.05518 6.0 6
  270.06897 5.0 5
  271.06155 55.0 55
  272.05994 8.0 8
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  279.05997 14.0 14
  279.08035 5.0 5
  281.07419 10.0 10
  281.08829 17.0 17
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  283.06192 935.0 934
  284.06113 195.0 195
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  285.056 18.0 18
  285.08362 16.0 16
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  362.26047 5.0 5
  363.06421 9.0 9
  367.07922 209.0 209
  367.09781 41.0 41
  367.12079 6.0 6
  368.08353 73.0 73
  369.07523 9.0 9
  369.09518 8.0 8
  379.05035 20.0 20
  379.07224 69.0 69
  379.08438 150.0 150
  380.06628 12.0 12
  380.08884 35.0 35
  380.10358 7.0 7
  396.4086 8.0 8
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  398.08954 45.0 45
  415.10388 287.0 287
  416.10992 71.0 71
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  433.06857 21.0 21
  433.11368 1000.0 999
  433.18121 7.0 7
//