ACCESSION: MSBNK-RIKEN-PR308937
RECORD_TITLE: Soyasapogenol B base + O-HexA-HexA-dHex, O-C6H7O3(DDMP); 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$NAME: Soyasapogenol B base + O-HexA-HexA-dHex, O-C6H7O3(DDMP)
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₅₄H₈₂O₂₂
CH$EXACT_MASS: 1083.228
CH$SMILES: O=C(O)C9OC(OC1C(OC(C(=O)O)C(O)C1(O))OC4CCC5(C)(C6CC=C3C7CC(C)(C)CC(OC2OC(=C(O)C(=O)C2)C)C7(C)(CCC3(C)C6(C)(CCC5(C4(C)(CO))))))C(OC8OC(C)C(O)C(O)C8(O))C(O)C9(O)
CH$IUPAC: InChI=1S/C54H82O22/c1-22-32(57)26(56)18-31(69-22)71-30-20-49(3,4)19-25-24-10-11-28-51(6)14-13-29(52(7,21-55)27(51)12-15-54(28,9)53(24,8)17-16-50(25,30)5)72-47-42(37(62)35(60)40(73-47)44(65)66)76-48-43(38(63)36(61)41(74-48)45(67)68)75-46-39(64)34(59)33(58)23(2)70-46/h10,23,25,27-31,33-43,46-48,55,57-64H,11-21H2,1-9H3,(H,65,66)(H,67,68)
CH$LINK: INCHIKEY MISLOXVLNGPFID-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 7.63
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 1081.5214

PK$SPLASH: splash10-001i-9000100000-54a60510a326b426f946
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  163.05849 18.0 6
  257.06442 18.0 6
  321.07663 38.0 13
  339.08432 17.0 6
  339.09799 65.0 22
  340.08078 18.0 6
  358.909 18.0 6
  409.07916 18.0 6
  497.11444 505.0 168
  498.10693 18.0 6
  498.12183 31.0 10
  499.09378 20.0 7
  512.53375 18.0 6
  559.47308 18.0 6
  759.43518 20.0 7
  921.57739 22.0 7
  996.73663 20.0 7
  1039.50427 21.0 7
  1080.27368 19.0 6
  1081.52197 3001.0 999
  1081.61487 45.0 15
//