ACCESSION: MSBNK-RIKEN-PR308936
RECORD_TITLE: Soyasapogenol B base + O-HexA-pen-Hex, O-Hex; 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$NAME: Soyasapogenol B base + O-HexA-pen-Hex, O-Hex
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₅₃H₈₆O₂₃
CH$EXACT_MASS: 1091.248
CH$SMILES: CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)CC1OC1OCC(O)C(O)C1O
CH$IUPAC: InChI=1S/C53H86O23/c1-48(2)16-23-22-8-9-28-50(4)12-11-29(51(5,21-56)27(50)10-13-53(28,7)52(22,6)15-14-49(23,3)17-30(48)73-44-38(65)31(58)24(57)20-69-44)72-47-42(37(64)36(63)40(74-47)43(67)68)76-46-41(35(62)33(60)26(19-55)71-46)75-45-39(66)34(61)32(59)25(18-54)70-45/h8,23-42,44-47,54-66H,9-21H2,1-7H3,(H,67,68)
CH$LINK: INCHIKEY RCDRIURETSURJH-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 5.49
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 1089.5464

PK$SPLASH: splash10-000i-9000000000-2faa68a7be0ec080698d
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  139.00171 24.0 94
  417.11377 20.0 78
  729.40857 21.0 82
  1087.51062 19.0 74
  1089.50366 32.0 125
  1089.54602 255.0 999
//