ACCESSION: MSBNK-RIKEN-PR308369
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$SPLASH: splash10-06r6-3920000003-616493c76ed3f364b7f6
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
  59.01242 172.0 172
  66.51058 10.0 10
  71.01274 151.0 151
  71.04563 11.0 11
  73.02781 11.0 11
  73.03289 14.0 14
  75.00121 12.0 12
  75.00837 77.0 77
  76.01054 13.0 13
  81.03777 12.0 12
  84.98875 17.0 17
  85.02756 102.0 102
  85.03175 109.0 109
  87.00766 33.0 33
  87.01257 44.0 44
  89.02362 255.0 255
  90.49207 11.0 11
  92.4185 13.0 13
  95.01226 45.0 45
  97.17578 10.0 10
  99.00795 73.0 73
  99.01704 12.0 12
  99.12856 9.0 9
  101.02386 420.0 420
  102.02663 21.0 21
  103.04099 70.0 70
  104.03947 22.0 22
  111.00679 15.0 15
  112.01717 30.0 30
  112.02523 9.0 9
  113.02333 289.0 289
  115.00227 12.0 12
  115.0407 73.0 73
  115.30584 9.0 9
  117.01429 16.0 16
  117.04701 11.0 11
  119.03505 258.0 258
  120.04309 9.0 9
  125.0244 24.0 24
  129.02209 44.0 44
  131.03189 77.0 77
  131.03749 60.0 60
  132.03871 20.0 20
  136.13531 11.0 11
  139.00143 198.0 198
  140.00508 19.0 19
  143.03529 238.0 238
  145.05058 40.0 40
  146.22714 10.0 10
  157.01279 195.0 195
  158.01207 10.0 10
  161.04697 137.0 137
  163.06062 396.0 396
  164.06256 39.0 39
  168.18822 10.0 10
  168.49127 10.0 10
  179.05626 13.0 13
  191.03392 20.0 20
  205.07224 530.0 529
  206.07726 55.0 55
  207.07198 17.0 17
  207.07912 10.0 10
  231.0934 12.0 12
  247.08325 122.0 122
  249.09369 10.0 10
  265.09384 33.0 33
  267.09384 10.0 10
  328.88275 16.0 16
  367.1178 22.0 22
  369.72479 10.0 10
  375.31525 10.0 10
  377.12726 10.0 10
  377.29022 13.0 13
  393.28809 9.0 9
  395.3215 9.0 9
  409.32715 18.0 18
  410.3577 15.0 15
  437.35519 16.0 16
  438.34998 23.0 23
  454.05148 11.0 11
  455.36856 13.0 13
  457.353 26.0 26
  457.37869 9.0 9
  457.39203 10.0 10
  458.3316 12.0 12
  458.37543 34.0 34
  459.38269 13.0 13
  465.14053 9.0 9
  481.38348 10.0 10
  504.51477 10.0 10
  521.19684 14.0 14
  525.39301 39.0 39
  525.44238 11.0 11
  526.37091 11.0 11
  526.40552 12.0 12
  553.39685 19.0 19
  554.37903 10.0 10
  554.40582 10.0 10
  557.70819 23.0 23
  572.37878 11.0 11
  572.41821 11.0 11
  576.14539 10.0 10
  610.8291 11.0 11
  615.3631 28.0 28
  615.39337 43.0 43
  615.41577 10.0 10
  616.36377 12.0 12
  616.39288 41.0 41
  616.4339 9.0 9
  617.40527 11.0 11
  618.40125 10.0 10
  633.42493 11.0 11
  634.41724 12.0 12
  636.39276 10.0 10
  733.43359 9.0 9
  733.47638 10.0 10
  734.4577 15.0 15
  734.4762 20.0 20
  735.45679 10.0 10
  751.44855 47.0 47
  751.49377 10.0 10
  752.47632 9.0 9
  752.50897 25.0 25
  757.09332 14.0 14
  778.4715 9.0 9
  779.40332 10.0 10
  795.42853 11.0 11
  795.46313 17.0 17
  796.43408 10.0 10
  835.17169 10.0 10
  879.33221 9.0 9
  879.46777 20.0 20
  879.5163 11.0 11
  880.47662 12.0 12
  880.51831 19.0 19
  923.46222 28.0 28
  923.5108 9.0 9
  936.23431 10.0 10
  941.3653 11.0 11
  941.50659 1000.0 999
//