ACCESSION: MSBNK-RIKEN-PR310672
RECORD_TITLE: Soyasapogenol B base + O-DDMP, O-HexA-HexA; 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$NAME: Soyasapogenol B base + O-DDMP, O-HexA-HexA
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₈H₇₂O₁₈
CH$EXACT_MASS: 937.086
CH$SMILES: CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(C(O)C(O)C7O)C(O)=O)C(O)=O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1
CH$IUPAC: InChI=1S/C48H72O18/c1-21-30(51)24(50)17-29(61-21)62-28-19-43(2,3)18-23-22-9-10-26-45(5)13-12-27(46(6,20-49)25(45)11-14-48(26,8)47(22,7)16-15-44(23,28)4)63-42-38(34(55)33(54)37(65-42)40(59)60)66-41-35(56)31(52)32(53)36(64-41)39(57)58/h9,23,25-29,31-38,41-42,49,51-56H,10-20H2,1-8H3,(H,57,58)(H,59,60)
CH$LINK: INCHIKEY WDQWPGLHLXQCEK-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 7.96
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 937.4787

PK$SPLASH: splash10-0079-0352730009-c3a5df6e859028a3c921
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  98.04868 41.0 30
  135.11497 19.0 14
  141.01425 66.0 49
  141.02089 39.0 29
  145.04852 144.0 107
  149.13339 18.0 13
  159.02852 77.0 57
  164.14769 20.0 15
  177.03871 24.0 18
  187.14221 17.0 13
  188.16006 24.0 18
  189.15741 20.0 15
  191.18358 20.0 15
  195.18262 22.0 16
  201.17113 24.0 18
  203.16727 27.0 20
  203.17812 35.0 26
  205.16026 30.0 22
  205.20261 34.0 25
  206.09914 25.0 19
  208.17297 23.0 17
  213.16006 27.0 20
  215.17889 92.0 68
  217.18767 66.0 49
  217.198 63.0 47
  218.17264 22.0 16
  218.19978 35.0 26
  223.16687 17.0 13
  227.18646 23.0 17
  229.19121 37.0 28
  229.20801 21.0 16
  236.21875 24.0 18
  241.20454 20.0 15
  244.20735 23.0 17
  245.16933 24.0 18
  255.19679 18.0 13
  255.21455 23.0 17
  257.22202 19.0 14
  259.23599 24.0 18
  259.25095 17.0 13
  263.06995 19.0 14
  271.04871 17.0 13
  271.24448 23.0 17
  285.21692 17.0 13
  297.25534 24.0 18
  311.27667 17.0 13
  317.04471 41.0 30
  325.28687 22.0 16
  335.06573 19.0 14
  339.15829 33.0 25
  340.34421 18.0 13
  352.17896 21.0 16
  353.05896 20.0 15
  365.32425 18.0 13
  367.46384 35.0 26
  371.1734 39.0 29
  379.33084 22.0 16
  393.33691 27.0 20
  405.3519 96.0 71
  406.34616 48.0 36
  421.35733 24.0 18
  423.35132 432.0 321
  423.36987 279.0 208
  423.39197 22.0 16
  424.37204 209.0 155
  425.35944 25.0 19
  441.37155 41.0 30
  441.38834 20.0 15
  442.37781 37.0 28
  459.32217 21.0 16
  514.18896 22.0 16
  518.62512 23.0 17
  549.37494 23.0 17
  549.39215 18.0 13
  551.41699 20.0 15
  567.39215 85.0 63
  567.42511 71.0 53
  568.41089 53.0 39
  569.37372 21.0 16
  569.40112 23.0 17
  581.36719 35.0 26
  582.36169 33.0 25
  585.42157 100.0 74
  586.4151 18.0 13
  586.4317 17.0 13
  598.17999 20.0 15
  599.39972 18.0 13
  599.71179 23.0 17
  600.34863 25.0 19
  600.41724 23.0 17
  640.14954 17.0 13
  743.41199 22.0 16
  743.44513 60.0 45
  743.48883 18.0 13
  744.4281 17.0 13
  761.4704 28.0 21
  813.65771 18.0 13
  919.44513 26.0 19
  924.22052 27.0 20
  937.27271 28.0 21
  937.47473 1343.0 999
  937.5556 17.0 13
//