ACCESSION: MSBNK-RIKEN-PR307706
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$SPLASH: splash10-014i-3900006000-e40eaa99a3f98a7dc374
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  55.01598 10.0 10
  59.01204 111.0 111
  59.0151 43.0 43
  71.0135 115.0 115
  73.02395 9.0 9
  73.02935 21.0 21
  74.03779 18.0 18
  81.03543 10.0 10
  83.01258 18.0 18
  83.04418 13.0 13
  85.02643 112.0 112
  85.99929 10.0 10
  86.03642 11.0 11
  89.0229 55.0 55
  89.02751 22.0 22
  95.01191 9.0 9
  97.02554 16.0 16
  99.00808 33.0 33
  99.04201 20.0 20
  100.04227 10.0 10
  101.02283 533.0 532
  102.02219 9.0 9
  103.03416 8.0 8
  103.03916 26.0 26
  103.04566 9.0 9
  107.10578 14.0 14
  109.02026 9.0 9
  109.02567 28.0 28
  109.03239 45.0 45
  111.04373 11.0 11
  113.02216 100.0 100
  114.025 29.0 29
  115.03729 10.0 10
  115.04373 20.0 20
  116.0433 12.0 12
  116.04986 10.0 10
  119.03378 76.0 76
  121.02303 11.0 11
  127.03368 16.0 16
  127.03954 40.0 40
  143.03084 59.0 59
  145.05051 493.0 493
  146.05676 22.0 22
  147.05426 10.0 10
  155.03142 18.0 18
  159.02829 20.0 20
  161.04501 99.0 99
  163.04712 15.0 15
  163.06357 11.0 11
  179.05225 28.0 28
  180.04668 10.0 10
  193.53343 9.0 9
  196.03918 11.0 11
  219.90666 9.0 9
  220.79539 11.0 11
  308.24338 9.0 9
  322.33304 9.0 9
  355.26273 9.0 9
  418.79742 10.0 10
  424.33191 10.0 10
  439.32175 31.0 31
  442.33401 11.0 11
  451.32898 10.0 10
  459.23981 10.0 10
  471.34903 23.0 23
  471.37292 10.0 10
  541.34167 63.0 63
  541.37897 9.0 9
  617.40363 1000.0 999
  618.4043 252.0 252
  619.40192 19.0 19
  619.43683 19.0 19
  620.43744 13.0 13
  779.45117 14.0 14
  779.47992 10.0 10
  780.45001 31.0 31
//