ACCESSION: MSBNK-RIKEN-PR308468
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$SMILES: CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC36)C(O)CC45C)C2(C)CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
CH$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
CH$LINK: INCHIKEY KYWSCMDFVARMPN-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 8.267016
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 825.46419515183

PK$SPLASH: splash10-014i-4900006000-1c035131e986ac1e28e5
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  59.01278 127.0 127
  69.03479 9.0 9
  71.01273 141.0 141
  72.01564 5.0 5
  72.99599 5.0 5
  73.02934 33.0 33
  81.03427 22.0 22
  83.01253 30.0 30
  83.04695 15.0 15
  84.02041 6.0 6
  85.01805 15.0 15
  85.02852 215.0 215
  86.02962 16.0 16
  87.00612 6.0 6
  87.01353 6.0 6
  89.02247 147.0 147
  90.02959 9.0 9
  95.0121 10.0 10
  97.03035 23.0 23
  99.00761 51.0 51
  99.04092 36.0 36
  99.05036 12.0 12
  100.04381 11.0 11
  101.02354 644.0 643
  102.02938 6.0 6
  103.03809 42.0 42
  103.53083 6.0 6
  109.02844 49.0 49
  112.04857 24.0 24
  113.02293 193.0 193
  114.02593 13.0 13
  115.03417 8.0 8
  115.04169 32.0 32
  119.02677 30.0 30
  119.03609 60.0 60
  123.98518 6.0 6
  125.02647 25.0 25
  127.03938 30.0 30
  128.04086 18.0 18
  137.46927 7.0 7
  143.03493 57.0 57
  145.05009 607.0 606
  146.04994 11.0 11
  146.0558 21.0 21
  147.0526 6.0 6
  148.63008 9.0 9
  159.02515 21.0 21
  159.0338 15.0 15
  161.04482 99.0 99
  163.06232 18.0 18
  165.21857 5.0 5
  169.99171 6.0 6
  179.06744 7.0 7
  181.06017 7.0 7
  197.05078 14.0 14
  218.09163 5.0 5
  242.79695 6.0 6
  249.09917 9.0 9
  293.66971 6.0 6
  298.45712 6.0 6
  307.06226 7.0 7
  317.31656 6.0 6
  335.23016 8.0 8
  422.32379 6.0 6
  439.31079 12.0 12
  439.33649 10.0 10
  439.89029 6.0 6
  440.32159 12.0 12
  442.00171 10.0 10
  451.32175 5.0 5
  469.33505 9.0 9
  471.34787 32.0 32
  471.35901 17.0 17
  472.34897 16.0 16
  473.36441 7.0 7
  483.3992 5.0 5
  541.34717 28.0 28
  541.37286 18.0 18
  542.32281 10.0 10
  542.35352 25.0 25
  558.39447 6.0 6
  581.36859 9.0 9
  602.95526 6.0 6
  617.24957 8.0 8
  617.4054 1000.0 999
  617.89435 7.0 7
  618.17035 9.0 9
  618.40912 415.0 415
  618.56177 6.0 6
  619.38177 10.0 10
  619.40924 35.0 35
  619.42712 49.0 49
  620.43652 5.0 5
  779.43384 13.0 13
  779.46051 45.0 45
  780.44519 15.0 15
  780.47107 24.0 24
  781.45819 16.0 16
  781.48242 14.0 14
  782.44836 7.0 7
//