ACCESSION: MSBNK-RIKEN-PR304373
RECORD_TITLE: Saikosaponin D; 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$NAME: Saikosaponin D
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₆₈O₁₃
CH$EXACT_MASS: 780.993
CH$SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC35OC[C@@]6(CCC(C)(C)CC36)C(O)C[C@@]45C)[C@]2(C)CO)[C@H](O)C(OC2OC(CO)C(O)C(O)[C@H]2O)C1O
CH$IUPAC: InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22?,23-,24-,25?,26?,27+,28?,29?,30?,31-,32-,33?,34?,35+,37+,38+,39-,40+,41-,42?/m1/s1
CH$LINK: INCHIKEY KYWSCMDFVARMPN-DISCDMJRSA-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 8.253117
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 781.4732687

PK$SPLASH: splash10-0a4i-0232900000-d4e925e11826ce2c54d8
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  69.03146 27.0 27
  75.04465 25.0 25
  85.02413 25.0 25
  98.10185 32.0 32
  107.0434 32.0 32
  123.11817 32.0 32
  127.03226 25.0 25
  137.09523 25.0 25
  145.05212 25.0 25
  147.07005 25.0 25
  149.1264 57.0 57
  163.06119 32.0 32
  163.1512 27.0 27
  164.06262 56.0 56
  165.11221 25.0 25
  165.13335 25.0 25
  173.138 27.0 27
  175.14978 51.0 51
  185.10451 25.0 25
  187.14809 25.0 25
  193.16383 27.0 27
  201.14862 45.0 45
  202.15672 25.0 25
  202.1714 27.0 27
  203.14713 29.0 29
  205.15285 25.0 25
  207.17012 52.0 52
  213.16383 27.0 27
  215.17729 94.0 94
  217.14676 25.0 25
  223.16454 59.0 59
  231.17104 25.0 25
  233.18967 54.0 54
  235.16925 38.0 38
  247.20779 27.0 27
  253.18604 51.0 51
  253.19841 29.0 29
  254.19577 29.0 29
  259.20947 25.0 25
  261.19168 32.0 32
  265.19119 33.0 33
  267.2001 35.0 35
  267.2103 25.0 25
  271.21075 32.0 32
  273.08136 32.0 32
  297.21396 27.0 27
  301.21271 29.0 29
  335.26572 38.0 38
  351.22055 68.0 68
  353.25424 29.0 29
  361.29132 29.0 29
  369.28751 29.0 29
  369.89053 64.0 64
  377.30438 32.0 32
  380.30762 27.0 27
  389.31525 30.0 30
  389.33176 37.0 37
  389.34323 25.0 25
  390.31305 25.0 25
  393.29813 32.0 32
  393.31897 37.0 37
  396.34961 32.0 32
  397.30545 25.0 25
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  401.3335 30.0 30
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  402.83926 25.0 25
  407.31006 32.0 32
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  407.34119 37.0 37
  407.94223 32.0 32
  412.34061 78.0 78
  419.2951 38.0 38
  419.31787 25.0 25
  419.34122 81.0 81
  420.33255 25.0 25
  425.16275 25.0 25
  425.33984 68.0 68
  427.34665 30.0 30
  433.38004 43.0 43
  437.3356 100.0 100
  437.35303 145.0 145
  438.32602 25.0 25
  438.35144 79.0 79
  454.24249 25.0 25
  455.35165 1000.0 999
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  456.3093 29.0 29
  456.35178 216.0 216
  456.38184 25.0 25
  457.36227 84.0 84
  473.36963 32.0 32
  583.40594 38.0 38
  599.38562 29.0 29
  601.37756 25.0 25
  763.45758 25.0 25
//