ACCESSION: MSBNK-RIKEN-PR310682
RECORD_TITLE: Soyasapogenol B base + O-HexA-HexA-Hex+Me+Acetyl; 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$NAME: Soyasapogenol B base + O-HexA-HexA-Hex+Me+Acetyl
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₅₁H₈₀O₂₁
CH$EXACT_MASS: 1029.18
CH$SMILES: COC1C(O)C(OC2C(O)C(O)C(OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)=O)OC(CO)C1OC(C)=O
CH$IUPAC: InChI=1S/C51H80O21/c1-22(54)66-35-25(20-52)67-43(34(60)36(35)65-9)71-40-33(59)31(57)38(42(63)64)70-45(40)72-39-32(58)30(56)37(41(61)62)69-44(39)68-29-13-14-48(5)26(49(29,6)21-53)12-15-51(8)27(48)11-10-23-24-18-46(2,3)19-28(55)47(24,4)16-17-50(23,51)7/h10,24-40,43-45,52-53,55-60H,11-21H2,1-9H3,(H,61,62)(H,63,64)
CH$LINK: INCHIKEY UNHSTWUAQGWRPY-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 7.33
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 1029.5151

PK$SPLASH: splash10-004p-5220918120-5dfd0f2d0e79b6e7256d
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  101.63587 17.0 243
  191.18385 17.0 243
  233.07729 18.0 257
  273.10086 17.0 243
  405.34863 17.0 243
  409.10675 17.0 243
  423.35095 22.0 314
  424.37448 17.0 243
  441.27374 20.0 285
  441.39993 28.0 400
  516.04736 17.0 243
  600.39832 21.0 300
  617.41437 20.0 285
  635.43256 17.0 243
  655.4054 17.0 243
  655.4212 20.0 285
  691.22327 22.0 314
  798.47205 19.0 271
  849.45801 21.0 300
  850.4425 19.0 271
  1029.50256 70.0 999
//