ACCESSION: MSBNK-RIKEN-PR310676
RECORD_TITLE: Soyasapogenol E base + O-HexA-Hex-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$NAME: Soyasapogenol E base + O-HexA-Hex-Hex
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₈H₇₆O₁₉
CH$EXACT_MASS: 957.117
CH$SMILES: O=C(O)C8OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(=O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC7OC(CO)C(O)C(O)C7(OC6OC(CO)C(O)C(O)C6(O)))C(O)C8(O)
CH$IUPAC: InChI=1S/C48H76O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-26,28-38,40-42,49-51,53-59H,9-20H2,1-7H3,(H,60,61)
CH$LINK: INCHIKEY JTXVTHCLTOUSSL-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 7.49
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 957.5024

PK$SPLASH: splash10-0a4r-0111911003-8e9736de45138040856d
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  109.09965 18.0 60
  159.03223 17.0 57
  163.05847 37.0 124
  163.15425 28.0 94
  195.18262 25.0 84
  207.17989 17.0 57
  213.16917 22.0 74
  214.16147 18.0 60
  219.17043 21.0 70
  235.19771 35.0 117
  285.22083 17.0 57
  299.22949 17.0 57
  303.06128 19.0 63
  325.09964 20.0 67
  381.31815 19.0 63
  382.31409 19.0 63
  405.25195 32.0 107
  409.35797 38.0 127
  422.34122 60.0 200
  422.35947 20.0 67
  423.35867 19.0 63
  426.53488 20.0 67
  437.35803 20.0 67
  439.35956 188.0 628
  439.37839 45.0 150
  439.41052 21.0 70
  440.3623 116.0 388
  441.33942 26.0 87
  441.36316 33.0 110
  455.35651 29.0 97
  457.35544 20.0 67
  597.36212 23.0 77
  597.38135 56.0 187
  615.39441 65.0 217
  616.24756 18.0 60
  634.401 44.0 147
  782.3783 20.0 67
  797.42218 31.0 104
  957.508 299.0 999
//