ACCESSION: MSBNK-RIKEN-PR308389
RECORD_TITLE: Soyasaponin Bb; 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$NAME: Soyasaponin Bb
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₈H₇₈O₁₈
CH$EXACT_MASS: 943.134
CH$SMILES: CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)
CH$LINK: INCHIKEY PTDAHAWQAGSZDD-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 7.11665
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 987.51701855183

PK$SPLASH: splash10-0006-1310000009-44f4a5034477e7e5f192
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  59.01404 50.0 50
  64.27253 10.0 10
  71.01112 6.0 6
  75.00857 6.0 6
  85.02757 89.0 89
  87.00614 7.0 7
  89.02402 42.0 42
  95.02216 6.0 6
  97.03032 8.0 8
  99.00808 50.0 50
  101.02254 92.0 92
  102.02971 6.0 6
  103.03877 47.0 47
  106.90166 10.0 10
  113.02145 61.0 61
  113.02853 25.0 25
  114.02457 7.0 7
  115.00983 6.0 6
  115.04495 6.0 6
  116.00414 7.0 7
  119.03306 39.0 39
  119.04609 12.0 12
  127.04195 21.0 21
  131.03458 30.0 30
  139.00156 7.0 7
  139.00844 26.0 26
  143.03589 77.0 77
  144.04558 6.0 6
  145.04883 17.0 17
  153.07808 6.0 6
  157.01151 44.0 44
  157.01845 15.0 15
  161.04694 32.0 32
  162.05066 9.0 9
  163.0587 175.0 175
  191.02547 7.0 7
  205.06972 238.0 238
  206.05925 8.0 8
  206.07454 6.0 6
  231.04794 6.0 6
  233.06804 14.0 14
  247.07845 22.0 22
  252.13419 10.0 10
  257.06421 21.0 21
  265.08649 19.0 19
  307.10541 7.0 7
  395.1076 7.0 7
  403.13135 16.0 16
  409.34384 7.0 7
  410.358 14.0 14
  422.15158 8.0 8
  450.14908 10.0 10
  457.36438 25.0 25
  457.3822 19.0 19
  458.37711 12.0 12
  464.22836 6.0 6
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  466.13177 6.0 6
  500.21396 12.0 12
  519.21405 6.0 6
  525.39789 11.0 11
  526.41699 8.0 8
  532.34393 7.0 7
  571.41833 15.0 15
  597.35645 7.0 7
  597.40381 6.0 6
  599.35443 6.0 6
  615.388 68.0 68
  615.40875 15.0 15
  616.41058 16.0 16
  617.4079 12.0 12
  633.40692 15.0 15
  715.28992 9.0 9
  733.41028 7.0 7
  733.44397 14.0 14
  734.44293 8.0 8
  751.46741 7.0 7
  752.47028 16.0 16
  795.4704 6.0 6
  809.17499 6.0 6
  879.52332 22.0 22
  881.5141 9.0 9
  882.54169 7.0 7
  892.34204 7.0 7
  923.46509 7.0 7
  923.50476 42.0 42
  923.53436 13.0 13
  923.78339 6.0 6
  924.49377 6.0 6
  924.51575 6.0 6
  925.46771 6.0 6
  925.51276 6.0 6
  932.16388 11.0 11
  933.47278 6.0 6
  941.50757 1000.0 999
  942.44208 13.0 13
  942.50916 528.0 527
  942.59406 7.0 7
  942.68024 6.0 6
  943.49554 104.0 104
  943.53705 79.0 79
  943.57733 9.0 9
  944.51459 41.0 41
  944.5498 12.0 12
  983.8996 8.0 8
//