ACCESSION: MSBNK-RIKEN-PR308388
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$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 941.51153924783

PK$SPLASH: splash10-0lxx-3920000002-4ca8c2ec01df87c53678
PK$NUM_PEAK: 157
PK$PEAK: m/z int. rel.int.
  59.01065 75.0 75
  59.01629 43.0 43
  71.00789 26.0 26
  71.01469 142.0 142
  73.02358 12.0 12
  73.02927 31.0 31
  75.0081 145.0 145
  82.19029 12.0 12
  83.02124 12.0 12
  84.01929 47.0 47
  85.0248 70.0 70
  85.02997 226.0 226
  86.03374 12.0 12
  87.00027 26.0 26
  87.00845 35.0 35
  87.04272 42.0 42
  87.76488 12.0 12
  89.02268 363.0 363
  90.02721 12.0 12
  94.68179 12.0 12
  95.01068 26.0 26
  97.02958 14.0 14
  97.03945 13.0 13
  99.00954 150.0 150
  99.06455 12.0 12
  100.00809 15.0 15
  101.02261 442.0 442
  101.02762 235.0 235
  101.52549 19.0 19
  102.02971 15.0 15
  103.04114 266.0 266
  107.05595 13.0 13
  112.01675 61.0 61
  113.02344 622.0 621
  114.02677 17.0 17
  115.00263 12.0 12
  115.04048 164.0 164
  118.90206 15.0 15
  119.03356 311.0 311
  120.03588 14.0 14
  120.04127 19.0 19
  129.02019 27.0 27
  131.03247 132.0 132
  131.03838 79.0 79
  132.03802 13.0 13
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  139.00488 107.0 107
  139.03606 12.0 12
  143.03288 367.0 367
  144.60454 17.0 17
  145.05208 96.0 96
  148.04631 13.0 13
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  161.05191 43.0 43
  163.06274 655.0 654
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//