ACCESSION: MSBNK-RIKEN-PR307725
RECORD_TITLE: Saikosaponin a; 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$NAME: Saikosaponin a
CH$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 7.132916
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$SPLASH: splash10-014i-3900008000-37174730c729c53e4280
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  55.4075 10.0 10
  59.01212 135.0 135
  71.01283 58.0 58
  73.0273 8.0 8
  73.03481 10.0 10
  75.00682 9.0 9
  80.81511 9.0 9
  82.45758 9.0 9
  83.01305 19.0 19
  83.0527 11.0 11
  85.02753 161.0 161
  86.02865 9.0 9
  86.68109 8.0 8
  87.00587 15.0 15
  87.01319 8.0 8
  89.02462 113.0 113
  95.00773 8.0 8
  99.01286 28.0 28
  99.04148 13.0 13
  99.04807 22.0 22
  100.04816 13.0 13
  101.02373 342.0 342
  101.04716 10.0 10
  102.02632 19.0 19
  103.03587 24.0 24
  103.04205 49.0 49
  109.02328 17.0 17
  109.02876 30.0 30
  113.02439 137.0 137
  114.02753 11.0 11
  114.11636 9.0 9
  115.03693 9.0 9
  115.04396 19.0 19
  116.041 10.0 10
  119.03385 73.0 73
  119.04367 9.0 9
  125.02995 8.0 8
  127.03754 71.0 71
  127.04322 34.0 34
  129.02455 10.0 10
  131.03561 9.0 9
  145.04912 385.0 385
  146.04472 11.0 11
  146.05724 30.0 30
  147.05307 19.0 19
  159.03229 46.0 46
  161.04825 94.0 94
  163.05066 10.0 10
  163.06117 25.0 25
  179.05969 9.0 9
  229.07634 8.0 8
  258.30231 8.0 8
  259.19604 9.0 9
  281.02939 8.0 8
  304.24792 15.0 15
  355.30078 10.0 10
  358.92853 24.0 24
  375.29697 8.0 8
  377.52792 8.0 8
  389.3168 9.0 9
  403.30008 8.0 8
  418.26776 8.0 8
  434.33017 8.0 8
  440.32993 23.0 23
  452.32346 9.0 9
  471.33395 11.0 11
  471.35468 28.0 28
  472.35461 8.0 8
  473.36917 10.0 10
  497.35681 9.0 9
  513.34186 9.0 9
  541.36591 8.0 8
  557.38739 10.0 10
  617.4079 1000.0 999
  617.47217 9.0 9
  618.40753 277.0 277
  618.44623 19.0 19
  619.39923 36.0 36
  619.43036 35.0 35
  620.38794 11.0 11
  622.83417 9.0 9
  723.7926 10.0 10
  779.45337 20.0 20
  779.4704 9.0 9
  780.48627 23.0 23
  790.65747 10.0 10
//