ACCESSION: MSBNK-RIKEN-PR307126
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$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O
CH$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
CH$LINK: INCHIKEY MYXNWGACZJSMBT-UHFFFAOYSA-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.945533
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 431.09837034783

PK$SPLASH: splash10-01q9-0059300000-fdb50cc9f71e565d55b8
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  80.54824 5.0 5
  117.03086 6.0 6
  117.03856 12.0 12
  121.02628 9.0 9
  135.04535 18.0 18
  149.0257 5.0 5
  159.04472 20.0 20
  161.02226 37.0 37
  163.04066 7.0 7
  165.02164 19.0 19
  175.03717 7.0 7
  179.03828 5.0 5
  183.04572 8.0 8
  185.02629 8.0 8
  196.05486 11.0 11
  197.06059 11.0 11
  201.76753 6.0 6
  203.04007 13.0 13
  211.06992 8.0 8
  215.08391 8.0 8
  223.04245 7.0 7
  224.04413 7.0 7
  239.03229 5.0 5
  239.08018 7.0 7
  251.07039 7.0 7
  254.0547 7.0 7
  268.04333 40.0 40
  269.04019 37.0 37
  269.05276 43.0 43
  270.05023 13.0 13
  279.07159 7.0 7
  281.04709 106.0 106
  282.05566 72.0 72
  283.06201 543.0 542
  284.06363 98.0 98
  285.06927 38.0 38
  293.05341 11.0 11
  295.06186 36.0 36
  309.04233 17.0 17
  311.05676 1000.0 999
  312.06073 199.0 199
  313.05347 12.0 12
  313.06564 43.0 43
  323.04742 40.0 40
  323.06009 77.0 77
  324.06027 12.0 12
  325.07187 16.0 16
  341.06854 428.0 428
  342.07111 81.0 81
  343.07492 13.0 13
  353.05789 16.0 16
  353.0712 7.0 7
  357.45233 8.0 8
  377.07513 6.0 6
  395.06784 7.0 7
  395.08701 10.0 10
  413.0997 15.0 15
  414.09067 13.0 13
  431.09995 821.0 820
//