ACCESSION: MSBNK-RIKEN-PR307141
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$SPLASH: splash10-01q9-0049300000-846fd0209a877b7b03ff
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  117.03271 17.0 17
  121.02924 15.0 15
  146.03654 6.0 6
  151.00171 9.0 9
  159.04578 7.0 7
  161.02513 22.0 22
  163.00037 9.0 9
  163.03539 9.0 9
  165.01471 7.0 7
  165.02417 13.0 13
  169.06224 6.0 6
  177.01759 7.0 7
  183.04309 20.0 20
  197.05643 6.0 6
  197.06618 7.0 7
  211.0835 9.0 9
  213.05803 5.0 5
  223.08095 8.0 8
  225.05397 7.0 7
  239.06999 12.0 12
  253.062 10.0 10
  254.0213 6.0 6
  255.0625 6.0 6
  267.02225 6.0 6
  268.03354 7.0 7
  268.04633 6.0 6
  268.05991 5.0 5
  269.04721 33.0 33
  281.04532 70.0 70
  282.0524 118.0 118
  283.06097 486.0 486
  284.06387 90.0 90
  293.04016 15.0 15
  293.05811 6.0 6
  295.06195 79.0 79
  296.06131 10.0 10
  307.05673 5.0 5
  309.03455 27.0 27
  311.05527 1000.0 999
  312.0574 196.0 196
  313.05063 15.0 15
  313.06815 34.0 34
  314.05368 6.0 6
  314.06439 6.0 6
  323.05643 93.0 93
  324.05084 8.0 8
  324.06256 6.0 6
  325.07596 6.0 6
  335.06342 8.0 8
  339.05441 5.0 5
  341.06497 359.0 359
  342.06732 62.0 62
  343.07974 11.0 11
  353.06439 18.0 18
  383.07413 10.0 10
  413.07898 28.0 28
  431.09732 768.0 767
//