ACCESSION: MSBNK-RIKEN-PR307145
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$SPLASH: splash10-001i-0195000000-f7a2fa3dfcd32a1d9cbb
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  93.03152 7.0 7
  108.01842 5.0 5
  117.03544 26.0 26
  119.04973 6.0 6
  121.02802 10.0 10
  132.83858 5.0 5
  146.03432 7.0 7
  149.02193 19.0 19
  159.0368 9.0 9
  159.04578 6.0 6
  159.05458 6.0 6
  161.02365 23.0 23
  161.03339 9.0 9
  162.03242 6.0 6
  163.0361 18.0 18
  163.04587 7.0 7
  164.0415 6.0 6
  165.01863 9.0 9
  166.0276 7.0 7
  182.03468 7.0 7
  183.04457 25.0 25
  187.04428 6.0 6
  191.02539 6.0 6
  191.04088 6.0 6
  193.0226 6.0 6
  195.07948 9.0 9
  196.0522 13.0 13
  197.05226 7.0 7
  203.02818 20.0 20
  210.06879 5.0 5
  211.07594 12.0 12
  211.09363 5.0 5
  212.07664 6.0 6
  215.07147 15.0 15
  224.04401 10.0 10
  225.05299 10.0 10
  226.05727 8.0 8
  237.05431 12.0 12
  238.05986 6.0 6
  239.06181 24.0 24
  239.07179 19.0 19
  239.0838 16.0 16
  240.07791 5.0 5
  251.07162 9.0 9
  255.05283 6.0 6
  267.02707 9.0 9
  268.0314 24.0 24
  268.0415 16.0 16
  268.06442 8.0 8
  269.04465 157.0 157
  280.07291 5.0 5
  281.04535 143.0 143
  282.04544 65.0 65
  282.05374 138.0 138
  283.05963 1000.0 999
  284.06256 214.0 214
  285.05774 12.0 12
  285.07147 7.0 7
  293.0434 38.0 38
  295.05966 136.0 136
  296.06076 24.0 24
  296.07498 16.0 16
  307.06558 14.0 14
  308.02664 16.0 16
  308.04431 7.0 7
  309.04446 32.0 32
  309.07843 9.0 9
  311.05408 699.0 698
  312.05591 44.0 44
  312.06641 43.0 43
  313.05545 31.0 31
  313.06946 7.0 7
  323.05621 177.0 177
  324.05115 18.0 18
  324.06458 28.0 28
  325.07339 26.0 26
  335.05426 8.0 8
  339.05624 9.0 9
  341.06601 210.0 210
  342.06381 18.0 18
  342.07407 18.0 18
  343.06577 5.0 5
  343.08069 6.0 6
  353.05618 10.0 10
  354.07465 7.0 7
  365.07309 5.0 5
  377.09811 5.0 5
  378.08273 5.0 5
//