ACCESSION: MSBNK-RIKEN-PR304297
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$SPLASH: splash10-006x-0111911000-63dc2fea07996086bde7
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  85.02884 16.0 16
  95.08621 6.0 6
  109.09841 15.0 15
  111.07872 7.0 7
  127.03092 7.0 7
  127.04063 6.0 6
  141.0192 15.0 15
  145.04849 32.0 32
  149.12808 9.0 9
  159.02953 26.0 26
  163.05659 177.0 177
  163.06374 68.0 68
  163.14413 6.0 6
  164.05811 18.0 18
  177.04031 20.0 20
  177.15337 8.0 8
  177.16579 22.0 22
  179.18146 6.0 6
  187.14732 10.0 10
  189.17043 6.0 6
  191.17435 5.0 5
  191.18314 12.0 12
  195.1657 7.0 7
  195.17734 18.0 18
  201.16029 18.0 18
  201.17604 6.0 6
  203.17326 22.0 22
  203.18346 24.0 24
  207.17151 24.0 24
  208.1804 5.0 5
  215.17784 12.0 12
  217.15523 5.0 5
  217.19452 57.0 57
  218.18973 8.0 8
  219.17632 16.0 16
  220.18344 6.0 6
  221.18788 23.0 23
  229.19405 12.0 12
  233.1785 10.0 10
  233.18922 14.0 14
  235.21162 6.0 6
  245.16919 5.0 5
  245.19086 7.0 7
  247.20396 32.0 32
  259.21155 8.0 8
  261.21002 10.0 10
  261.22614 6.0 6
  273.22778 5.0 5
  283.25323 5.0 5
  285.05133 7.0 7
  285.24677 5.0 5
  303.06158 13.0 13
  303.08109 9.0 9
  315.25409 6.0 6
  315.26794 15.0 15
  316.27597 8.0 8
  321.07785 72.0 72
  321.08786 31.0 31
  322.06906 9.0 9
  322.08585 13.0 13
  325.10626 19.0 19
  325.12885 6.0 6
  339.07791 18.0 18
  339.09647 35.0 35
  340.10294 6.0 6
  341.08798 5.0 5
  351.17725 7.0 7
  365.18402 10.0 10
  365.20508 6.0 6
  365.29916 7.0 7
  365.32269 10.0 10
  366.19278 5.0 5
  383.33804 10.0 10
  405.34357 60.0 60
  405.36285 29.0 29
  406.36438 15.0 15
  407.37213 11.0 11
  411.35809 9.0 9
  412.35199 6.0 6
  421.32391 8.0 8
  423.32419 14.0 14
  423.36072 735.0 734
  424.32556 7.0 7
  424.36203 273.0 273
  425.36826 30.0 30
  425.39355 8.0 8
  441.30365 6.0 6
  441.371 1000.0 999
  442.31525 7.0 7
  442.37375 300.0 300
  443.37259 45.0 45
  443.39426 20.0 20
  444.38388 8.0 8
  459.37698 11.0 11
  501.15445 8.0 8
  563.36536 6.0 6
  581.36298 19.0 19
  581.38654 61.0 61
  582.36664 16.0 16
  582.40436 13.0 13
  583.3811 11.0 11
  599.38037 212.0 212
  599.40802 132.0 132
  600.37457 67.0 67
  600.3988 116.0 116
  601.37384 16.0 16
  601.4057 20.0 20
  601.43567 7.0 7
  617.37109 13.0 13
  617.41534 30.0 30
  618.42975 13.0 13
  635.39398 7.0 7
  635.41882 6.0 6
  636.40057 5.0 5
  636.43829 5.0 5
  797.46796 8.0 8
//