ACCESSION: MSBNK-RIKEN-PR308701
RECORD_TITLE: Saikosaponin C; 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: Annotation level-1

CH$NAME: Saikosaponin C
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₈H₇₈O₁₇
CH$EXACT_MASS: 927.135
CH$SMILES: CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3CCC4(C)C(CCC5(C)C4C=CC4=C6CC(C)(C)CCC6(CO)C(O)CC54C)C3(C)C)C(O)C2O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C48H78O17/c1-22-31(52)33(54)37(58)41(61-22)65-39-26(20-60-40-36(57)34(55)32(53)25(19-49)62-40)63-42(38(59)35(39)56)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-23-24-17-43(2,3)15-16-48(24,21-50)29(51)18-47(23,46)8/h9-10,22,25-42,49-59H,11-21H2,1-8H3
CH$LINK: INCHIKEY PYJMYPPFWASOJX-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 6.3
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 971.5221

PK$SPLASH: splash10-004i-0000000009-38b1dac0795b7642a93f
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
  71.01398 42.0 3
  73.02764 35.0 2
  87.03923 20.0 1
  89.01789 37.0 3
  89.02345 95.0 7
  97.28233 16.0 1
  101.02003 49.0 3
  101.02725 49.0 3
  103.03792 40.0 3
  113.02238 45.0 3
  143.03745 92.0 7
  145.05095 37.0 3
  147.05563 16.0 1
  151.93443 16.0 1
  152.1642 34.0 2
  159.02954 17.0 1
  161.04515 248.0 18
  162.0451 69.0 5
  163.06206 40.0 3
  171.27808 60.0 4
  179.05006 111.0 8
  179.06149 24.0 2
  189.42456 26.0 2
  210.3569 17.0 1
  219.09125 22.0 2
  221.79208 39.0 3
  232.64079 20.0 1
  235.07748 100.0 7
  247.06747 26.0 2
  249.79388 20.0 1
  257.47458 16.0 1
  287.07538 22.0 2
  305.08682 73.0 5
  325.12012 16.0 1
  328.11826 17.0 1
  363.9328 20.0 1
  369.16266 24.0 2
  383.0694 17.0 1
  394.47745 34.0 2
  409.14288 33.0 2
  428.34952 33.0 2
  442.90195 16.0 1
  449.32263 31.0 2
  464.2991 17.0 1
  476.90564 22.0 2
  480.31668 18.0 1
  484.44089 16.0 1
  491.55151 32.0 2
  521.17017 17.0 1
  521.85315 24.0 2
  534.06543 18.0 1
  544.79095 18.0 1
  545.1214 31.0 2
  547.97833 19.0 1
  550.7583 16.0 1
  555.64087 24.0 2
  564.38318 19.0 1
  582.96698 23.0 2
  602.87457 32.0 2
  604.96136 17.0 1
  617.10168 18.0 1
  617.40015 176.0 13
  617.41919 114.0 8
  617.44647 24.0 2
  617.63757 16.0 1
  618.30505 20.0 1
  618.43195 16.0 1
  629.50842 23.0 2
  633.47437 18.0 1
  659.97638 31.0 2
  662.24103 31.0 2
  664.56067 23.0 2
  681.44904 37.0 3
  683.05414 17.0 1
  743.20587 16.0 1
  745.45245 23.0 2
  749.5141 21.0 1
  756.83746 16.0 1
  762.46124 41.0 3
  763.45996 292.0 21
  763.49884 39.0 3
  764.47156 136.0 10
  766.2207 16.0 1
  769.10956 17.0 1
  773.4444 22.0 2
  779.45612 849.0 60
  779.51587 18.0 1
  780.47302 321.0 23
  781.17108 20.0 1
  781.30463 25.0 2
  781.43048 18.0 1
  781.46094 88.0 6
  781.48267 49.0 3
  782.48309 25.0 2
  782.71771 16.0 1
  783.68262 20.0 1
  783.97327 21.0 1
  785.17224 16.0 1
  786.56201 17.0 1
  787.51782 20.0 1
  797.70062 43.0 3
  878.04443 36.0 3
  908.88696 25.0 2
  918.19196 25.0 2
  920.97668 18.0 1
  924.89636 36.0 3
  925.11041 20.0 1
  925.36249 17.0 1
  925.40808 36.0 3
  925.51556 14046.0 999
  925.58386 111.0 8
  925.62909 18.0 1
  925.72455 16.0 1
  925.7616 16.0 1
  926.09045 18.0 1
  926.51819 7141.0 508
  926.62164 37.0 3
  927.48773 311.0 22
  927.52899 1621.0 115
  927.97369 18.0 1
  928.10657 17.0 1
  928.21863 16.0 1
  928.52673 523.0 37
  928.7182 16.0 1
  928.84302 21.0 1
  929.04285 16.0 1
  929.51276 51.0 4
  929.55194 34.0 2
  930.50439 17.0 1
  933.14307 16.0 1
  936.625 17.0 1
  944.67932 16.0 1
  955.72906 17.0 1
  956.14685 16.0 1
  964.48773 16.0 1
  970.33118 20.0 1
  971.26813 16.0 1
  971.52209 9211.0 655
  971.60022 35.0 2
  971.64703 18.0 1
//