ACCESSION: MSBNK-RIKEN-PR304324
RECORD_TITLE: Soyasaponin Ba; 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: registered in RIKEN PlaSMA

CH$NAME: Soyasaponin Ba
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₈H₇₈O₁₉
CH$EXACT_MASS: 959.133
CH$SMILES: CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1
CH$IUPAC: InChI=1S/C48H78O19/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/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)
CH$LINK: INCHIKEY WFRQIKSNAYYUJZ-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 6.969333
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 959.5210067

PK$SPLASH: splash10-006x-0111911000-458d365d5321bc7c5454
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  85.02702 12.0 12
  95.08295 9.0 9
  109.10144 9.0 9
  127.04177 18.0 18
  141.01337 19.0 19
  141.02138 6.0 6
  145.04659 41.0 41
  145.05539 16.0 16
  149.1337 8.0 8
  151.11154 5.0 5
  159.02745 39.0 39
  163.05995 221.0 221
  164.06192 8.0 8
  173.12833 5.0 5
  177.03522 23.0 23
  177.0425 14.0 14
  177.16507 18.0 18
  189.15828 11.0 11
  189.16974 12.0 12
  191.1739 9.0 9
  191.18188 11.0 11
  193.1563 16.0 16
  201.15691 10.0 10
  203.17612 21.0 21
  203.18315 39.0 39
  205.15558 15.0 15
  205.19856 5.0 5
  207.17116 7.0 7
  207.18066 10.0 10
  215.17345 5.0 5
  215.18501 8.0 8
  216.17552 7.0 7
  217.17874 12.0 12
  217.19633 24.0 24
  218.19385 7.0 7
  218.20544 6.0 6
  219.16817 9.0 9
  219.18001 12.0 12
  219.2065 5.0 5
  219.21602 5.0 5
  221.18954 21.0 21
  227.17978 7.0 7
  229.19383 8.0 8
  231.17357 5.0 5
  233.18794 9.0 9
  233.1953 16.0 16
  234.20006 5.0 5
  235.20787 11.0 11
  236.21602 5.0 5
  243.20752 14.0 14
  247.19319 5.0 5
  247.20787 35.0 35
  259.20602 13.0 13
  261.21729 9.0 9
  261.22955 7.0 7
  273.21429 5.0 5
  303.06479 10.0 10
  303.08194 15.0 15
  311.27771 5.0 5
  315.26471 12.0 12
  316.27155 6.0 6
  321.08072 81.0 81
  325.10831 39.0 39
  325.12476 16.0 16
  326.11691 8.0 8
  329.26797 5.0 5
  329.28494 5.0 5
  339.08957 61.0 61
  340.09283 7.0 7
  340.10736 6.0 6
  351.18356 7.0 7
  352.17575 6.0 6
  365.20779 7.0 7
  365.31741 21.0 21
  369.30505 9.0 9
  383.33368 20.0 20
  384.32489 7.0 7
  405.33496 23.0 23
  405.3559 79.0 79
  406.33417 6.0 6
  406.35483 25.0 25
  407.37363 9.0 9
  411.38483 7.0 7
  421.33823 9.0 9
  423.31607 9.0 9
  423.36066 781.0 780
  424.3652 288.0 288
  425.36484 30.0 30
  425.39438 10.0 10
  441.31586 10.0 10
  441.37341 1000.0 999
  442.37695 324.0 324
  443.3555 8.0 8
  443.38187 58.0 58
  444.38467 13.0 13
  459.38345 10.0 10
  459.40005 16.0 16
  460.39542 5.0 5
  501.1571 5.0 5
  581.33112 6.0 6
  581.38202 90.0 90
  582.3172 6.0 6
  582.37823 35.0 35
  582.41351 5.0 5
  599.39563 403.0 403
  600.39044 108.0 108
  600.41052 96.0 96
  601.39111 22.0 22
  601.42096 7.0 7
  617.3891 20.0 20
  617.41748 27.0 27
  618.40277 10.0 10
  618.42804 8.0 8
  635.42407 15.0 15
//