ACCESSION: MSBNK-RIKEN-PR310684
RECORD_TITLE: Soyasapogenol B base + O-HexA-dHex-dHex-Pen; 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: Annotation level-3

CH$NAME: Soyasapogenol B base + O-HexA-dHex-dHex-Pen
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₅₃H₈₆O₂₁
CH$EXACT_MASS: 1059.25
CH$SMILES: O=C(O)C9OC(OC3CCC4(C)(C5CC=C2C6CC(C)(C)CC(OC1OC(C)C(O)C(O)C1(O))C6(C)(CCC2(C)C5(C)(CCC4(C3(C)(CO))))))C(OC8OCC(O)C(O)C8(OC7OC(C)C(O)C(O)C7(O)))C(O)C9(O)
CH$IUPAC: InChI=1S/C53H86O21/c1-22-31(56)34(59)38(63)44(68-22)71-30-19-48(3,4)18-25-24-10-11-28-50(6)14-13-29(51(7,21-54)27(50)12-15-53(28,9)52(24,8)17-16-49(25,30)5)70-47-42(37(62)36(61)40(72-47)43(65)66)74-46-41(33(58)26(55)20-67-46)73-45-39(64)35(60)32(57)23(2)69-45/h10,22-23,25-42,44-47,54-64H,11-21H2,1-9H3,(H,65,66)
CH$LINK: INCHIKEY JDICAJDVZQOPIE-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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.86
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 1059.5703

PK$SPLASH: splash10-00fs-2141950402-be791dfc2279943f7550
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  115.02967 21.0 184
  178.04611 23.0 202
  225.07944 17.0 149
  246.13329 18.0 158
  257.10483 21.0 184
  279.11002 17.0 149
  293.0816 21.0 184
  293.1236 17.0 149
  311.27036 20.0 175
  349.23761 26.0 228
  401.08188 24.0 210
  405.354 21.0 184
  406.35468 20.0 175
  406.37408 18.0 158
  423.35861 114.0 999
  424.36014 21.0 184
  441.3786 21.0 184
  569.42938 18.0 158
  581.38806 20.0 175
  581.40497 21.0 184
  582.3725 17.0 149
  582.38751 21.0 184
  583.16241 20.0 175
  599.39923 38.0 333
  727.44629 18.0 158
  748.43372 21.0 184
  751.51581 17.0 149
  752.49219 23.0 202
  754.51593 18.0 158
  763.42273 18.0 158
  783.45844 17.0 149
  927.52942 42.0 368
  928.53955 19.0 166
  1041.53882 17.0 149
  1042.58228 20.0 175
  1059.55969 24.0 210
  1059.60767 18.0 158
//