ACCESSION: MSBNK-RIKEN-PR307147
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$SPLASH: splash10-0159-1940000000-47952f7347b6a6b63d40
PK$NUM_PEAK: 215
PK$PEAK: m/z int. rel.int.
  63.02135 16.0 16
  77.03869 134.0 134
  78.03991 22.0 22
  79.01703 163.0 163
  79.97447 13.0 13
  83.01347 35.0 35
  89.03745 16.0 16
  90.04124 32.0 32
  91.01746 43.0 43
  92.02576 16.0 16
  93.02991 16.0 16
  93.03382 26.0 26
  93.63392 12.0 12
  95.01441 49.0 49
  97.02663 15.0 15
  97.0321 23.0 23
  101.0436 32.0 32
  103.01579 28.0 28
  103.05833 21.0 21
  104.02998 18.0 18
  105.03784 28.0 28
  107.01135 43.0 43
  108.0154 16.0 16
  108.02287 32.0 32
  109.0257 13.0 13
  109.99755 18.0 18
  110.03458 21.0 21
  115.02124 12.0 12
  117.03326 1000.0 999
  118.03859 92.0 92
  119.01535 56.0 56
  119.04868 32.0 32
  120.0173 14.0 14
  121.02797 101.0 101
  121.03604 12.0 12
  122.03358 13.0 13
  122.04176 17.0 17
  123.00663 11.0 11
  123.05334 14.0 14
  125.02882 14.0 14
  129.03613 30.0 30
  130.03088 15.0 15
  130.05006 15.0 15
  131.01671 37.0 37
  132.01479 16.0 16
  132.02617 11.0 11
  132.06113 20.0 20
  133.02605 44.0 44
  133.03322 52.0 52
  134.00014 15.0 15
  134.03192 12.0 12
  134.03964 26.0 26
  135.00145 34.0 34
  135.0101 57.0 57
  135.04501 242.0 242
  136.01266 85.0 85
  136.13702 12.0 12
  137.01543 11.0 11
  137.02307 26.0 26
  141.03233 15.0 15
  141.17082 15.0 15
  143.05028 30.0 30
  145.03156 104.0 104
  146.03949 15.0 15
  147.04698 11.0 11
  148.01651 23.0 23
  148.04642 14.0 14
  149.02219 54.0 54
  151.00081 44.0 44
  153.0643 15.0 15
  154.03235 13.0 13
  155.05031 12.0 12
  157.06992 15.0 15
  158.0352 39.0 39
  159.04391 279.0 279
  160.01315 16.0 16
  160.04808 33.0 33
  160.05803 18.0 18
  161.02437 310.0 310
  162.02434 15.0 15
  162.03186 25.0 25
  163.00589 208.0 208
  163.03308 72.0 72
  163.04486 28.0 28
  163.052 11.0 11
  163.99971 17.0 17
  164.01384 25.0 25
  164.04332 11.0 11
  165.01773 193.0 193
  166.01418 17.0 17
  167.04814 25.0 25
  167.05746 23.0 23
  168.05397 59.0 59
  169.06438 101.0 101
  170.03111 12.0 12
  171.0459 39.0 39
  173.02069 29.0 29
  173.05495 32.0 32
  173.73642 16.0 16
  174.03296 18.0 18
  175.00052 59.0 59
  175.03769 29.0 29
  175.04652 14.0 14
  177.02071 30.0 30
  178.02417 15.0 15
  179.04247 11.0 11
  179.05066 13.0 13
  180.05933 27.0 27
  181.05916 16.0 16
  181.06761 20.0 20
  182.03569 38.0 38
  183.04253 100.0 100
  183.05154 25.0 25
  183.07559 43.0 43
  184.04401 24.0 24
  185.02557 15.0 15
  185.04681 11.0 11
  185.06078 12.0 12
  186.02708 57.0 57
  186.06616 18.0 18
  187.0 13.0 13
  188.00682 12.0 12
  188.04054 12.0 12
  189.01373 36.0 36
  190.99261 12.0 12
  191.03404 14.0 14
  193.06651 31.0 31
  194.06476 26.0 26
  195.04269 56.0 56
  195.08229 25.0 25
  196.05109 83.0 83
  196.06262 16.0 16
  197.05986 153.0 153
  198.06436 26.0 26
  198.07188 22.0 22
  199.05992 15.0 15
  200.04948 32.0 32
  201.05238 12.0 12
  202.99825 29.0 29
  203.02899 13.0 13
  206.07277 19.0 19
  207.07387 12.0 12
  209.06186 56.0 56
  210.03767 13.0 13
  210.06049 29.0 29
  210.07179 37.0 37
  211.03679 36.0 36
  211.04393 36.0 36
  211.07553 96.0 96
  212.07623 16.0 16
  213.06146 16.0 16
  220.04997 12.0 12
  221.06329 49.0 49
  222.06499 18.0 18
  222.0798 12.0 12
  223.03569 19.0 19
  223.07616 43.0 43
  224.03719 28.0 28
  224.04599 58.0 58
  225.0433 35.0 35
  225.05487 107.0 107
  226.06091 12.0 12
  226.08083 12.0 12
  226.23825 18.0 18
  227.03391 14.0 14
  227.07036 29.0 29
  237.04065 20.0 20
  237.06029 66.0 66
  238.0536 11.0 11
  238.06854 12.0 12
  239.06842 61.0 61
  240.05005 15.0 15
  240.06395 11.0 11
  240.08617 13.0 13
  241.03857 13.0 13
  245.05859 16.0 16
  248.04465 13.0 13
  249.04303 15.0 15
  251.03705 32.0 32
  251.05338 12.0 12
  253.04195 75.0 75
  253.05551 68.0 68
  253.07919 18.0 18
  254.04933 15.0 15
  255.02518 11.0 11
  255.05124 22.0 22
  255.06392 20.0 20
  264.0415 12.0 12
  265.05246 29.0 29
  266.0275 12.0 12
  267.06479 11.0 11
  268.03122 43.0 43
  268.04456 34.0 34
  268.09497 11.0 11
  269.03906 51.0 51
  269.04895 28.0 28
  279.05887 15.0 15
  280.05579 22.0 22
  281.04395 455.0 455
  282.04691 13.0 13
  283.04044 13.0 13
  283.05936 326.0 326
  283.33755 11.0 11
  284.05658 22.0 22
  284.06854 97.0 97
  285.06516 12.0 12
  286.06512 12.0 12
  293.04251 25.0 25
  295.02289 16.0 16
  295.05594 68.0 68
  296.07065 16.0 16
  305.0538 12.0 12
  307.04428 19.0 19
  308.02939 11.0 11
  323.05362 12.0 12
//