ACCESSION: MSBNK-RIKEN-PR307137
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$SPLASH: splash10-001i-0195000000-462a1e9138356338d371
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  77.03863 8.0 8
  79.01634 5.0 5
  117.03377 24.0 24
  121.03124 11.0 11
  146.97307 7.0 7
  149.02794 10.0 10
  159.04376 22.0 22
  161.02348 32.0 32
  163.0045 10.0 10
  163.036 18.0 18
  165.02692 5.0 5
  166.01714 6.0 6
  175.04161 14.0 14
  177.02335 7.0 7
  183.04474 22.0 22
  183.08594 11.0 11
  185.02084 9.0 9
  196.04701 5.0 5
  196.06439 5.0 5
  197.05095 6.0 6
  197.06087 13.0 13
  199.0417 9.0 9
  205.05215 6.0 6
  211.07962 9.0 9
  224.04791 5.0 5
  224.05795 7.0 7
  237.05621 8.0 8
  239.07074 53.0 53
  241.0518 7.0 7
  249.02588 5.0 5
  251.07808 5.0 5
  253.0529 12.0 12
  254.0556 6.0 6
  264.03961 7.0 7
  267.06348 12.0 12
  268.03134 30.0 30
  268.04242 25.0 25
  269.04395 119.0 119
  270.05392 26.0 26
  279.06052 16.0 16
  281.04633 124.0 124
  282.0502 187.0 187
  283.05981 1000.0 999
  284.06329 174.0 174
  284.07932 33.0 33
  285.0513 9.0 9
  285.06473 29.0 29
  293.04294 25.0 25
  295.05829 108.0 108
  296.05878 18.0 18
  305.04236 5.0 5
  307.05624 6.0 6
  308.03702 20.0 20
  309.04175 15.0 15
  311.05417 621.0 620
  312.05881 113.0 113
  313.05453 13.0 13
  313.06662 7.0 7
  321.05661 5.0 5
  323.05524 159.0 159
  324.0632 10.0 10
  325.04352 5.0 5
  325.07184 9.0 9
  341.06845 151.0 151
  342.07227 40.0 40
  343.06931 8.0 8
  349.06815 6.0 6
  353.06088 7.0 7
  353.07587 10.0 10
  367.08633 6.0 6
//