ACCESSION: MSBNK-RIKEN-PR308484
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: registered in RIKEN PlaSMA

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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 6.299417
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 971.52210395183

PK$SPLASH: splash10-0hk9-2900001201-1f45557de4dbc341b2f6
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
  53.03864 5.0 5
  59.01186 117.0 117
  59.01769 5.0 5
  68.12782 6.0 6
  69.03103 9.0 9
  71.00124 6.0 6
  71.01169 224.0 224
  72.01757 12.0 12
  73.02825 69.0 69
  74.87861 6.0 6
  81.03614 21.0 21
  83.00275 6.0 6
  83.01393 9.0 9
  84.0173 5.0 5
  85.02216 13.0 13
  85.02969 83.0 83
  85.67719 7.0 7
  87.00807 16.0 16
  87.04435 6.0 6
  89.02392 417.0 417
  90.02767 11.0 11
  90.03557 9.0 9
  91.1899 7.0 7
  95.01768 7.0 7
  97.02784 57.0 57
  99.00697 12.0 12
  99.0144 12.0 12
  100.01182 6.0 6
  101.02357 909.0 908
  102.02835 64.0 64
  103.03627 58.0 58
  103.04045 164.0 164
  104.04313 7.0 7
  105.88997 5.0 5
  106.79083 8.0 8
  107.02856 14.0 14
  107.03857 6.0 6
  113.02446 263.0 263
  114.02656 22.0 22
  114.03242 11.0 11
  115.03209 6.0 6
  115.04044 13.0 13
  117.57264 5.0 5
  119.03439 387.0 387
  120.03396 21.0 21
  124.01517 17.0 17
  125.02385 139.0 139
  127.03759 12.0 12
  127.0444 5.0 5
  129.01845 22.0 22
  131.03207 44.0 44
  131.04259 12.0 12
  133.0542 7.0 7
  141.01817 20.0 20
  143.03279 164.0 164
  144.03696 9.0 9
  145.05226 51.0 51
  146.05919 7.0 7
  149.0441 47.0 47
  149.05742 6.0 6
  150.04645 7.0 7
  159.02757 122.0 122
  159.15463 7.0 7
  160.03137 5.0 5
  161.04442 1000.0 999
  161.86066 7.0 7
  162.04504 48.0 48
  162.05559 12.0 12
  163.06088 159.0 159
  163.0668 56.0 56
  164.06029 6.0 6
  179.05495 325.0 325
  179.09486 6.0 6
  180.05447 18.0 18
  182.29996 5.0 5
  190.30095 5.0 5
  203.05974 5.0 5
  221.06996 8.0 8
  228.55998 6.0 6
  231.23689 5.0 5
  234.07407 11.0 11
  235.08229 46.0 46
  245.06584 36.0 36
  246.08315 6.0 6
  248.07532 6.0 6
  263.06421 12.0 12
  263.07626 18.0 18
  263.09003 12.0 12
  265.09818 6.0 6
  287.07501 13.0 13
  287.09372 6.0 6
  305.0871 59.0 59
  307.04312 6.0 6
  318.58105 5.0 5
  325.10895 12.0 12
  395.78278 5.0 5
  396.05151 7.0 7
  418.4039 5.0 5
  432.78333 10.0 10
  433.23984 17.0 17
  455.34802 30.0 30
  456.36685 5.0 5
  515.22235 5.0 5
  515.38257 7.0 7
  526.33569 5.0 5
  549.84631 9.0 9
  563.36169 10.0 10
  563.37762 9.0 9
  564.39429 14.0 14
  599.37537 6.0 6
  599.40228 18.0 18
  604.49963 6.0 6
  615.7124 5.0 5
  617.40424 491.0 491
  617.44824 16.0 16
  617.91046 6.0 6
  618.40985 209.0 209
  618.51178 9.0 9
  618.75616 7.0 7
  619.41199 61.0 61
  620.71161 7.0 7
  621.40857 5.0 5
  644.62213 5.0 5
  671.64508 5.0 5
  745.42609 6.0 6
  745.44922 5.0 5
  746.45349 9.0 9
  761.46167 9.0 9
  762.4425 12.0 12
  763.44305 69.0 69
  763.47028 167.0 167
  763.53693 6.0 6
  764.46729 50.0 50
  764.54443 7.0 7
  764.59631 5.0 5
  765.47137 35.0 35
  765.50226 15.0 15
  766.48871 9.0 9
  779.45923 594.0 593
  779.53088 5.0 5
  780.4599 273.0 273
  781.10956 6.0 6
  781.44244 16.0 16
  781.47546 72.0 72
  782.49115 11.0 11
  784.39325 6.0 6
  838.69733 8.0 8
  847.85437 6.0 6
  925.51227 351.0 351
  926.31793 7.0 7
  926.50592 145.0 145
  926.53766 119.0 119
  927.49036 24.0 24
  927.52112 46.0 46
  928.52399 9.0 9
  929.19836 6.0 6
//