ACCESSION: MSBNK-RIKEN-PR308697
RECORD_TITLE: Chikusetsusaponin IV; 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$NAME: Chikusetsusaponin IV
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₇H₇₄O₁₈
CH$EXACT_MASS: 927.091
CH$SMILES: CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C7O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)28(50)23(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)29(51)24(20-49)60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)
CH$LINK: INCHIKEY KQSFNXMDCOFFGW-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 6.39
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 925.48024

PK$SPLASH: splash10-004i-0000020009-184aeece12ed3c5cdec7
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  71.00961 25.0 3
  71.01365 18.0 2
  89.02384 199.0 24
  90.02903 24.0 3
  113.02063 39.0 5
  119.02985 18.0 2
  131.03558 69.0 8
  131.43332 30.0 4
  132.03842 18.0 2
  149.04495 107.0 13
  149.06799 19.0 2
  150.05046 18.0 2
  152.11015 18.0 2
  213.00418 19.0 2
  433.38464 23.0 3
  461.33847 22.0 3
  469.36606 21.0 3
  471.09506 27.0 3
  475.60266 20.0 2
  479.4256 24.0 3
  491.31494 18.0 2
  509.35388 48.0 6
  510.53671 23.0 3
  511.09476 18.0 2
  530.81256 25.0 3
  568.72693 31.0 4
  569.38373 1599.0 196
  569.43652 22.0 3
  570.25818 23.0 3
  570.33575 20.0 2
  570.38953 514.0 63
  570.84772 20.0 2
  571.30029 20.0 2
  571.3866 101.0 12
  613.37561 142.0 17
  614.34888 19.0 2
  614.39246 41.0 5
  615.76062 20.0 2
  623.37256 23.0 3
  648.19977 19.0 2
  653.40302 18.0 2
  655.37817 20.0 2
  698.38483 18.0 2
  763.4444 23.0 3
  764.44611 18.0 2
  775.38599 40.0 5
  775.422 136.0 17
  776.45184 59.0 7
  776.54974 20.0 2
  777.4248 18.0 2
  793.4325 26.0 3
  793.45184 46.0 6
  794.4328 39.0 5
  794.47443 37.0 5
  836.43414 23.0 3
  860.74902 18.0 2
  910.91736 20.0 2
  913.005 20.0 2
  920.53479 20.0 2
  924.52069 18.0 2
  925.13293 19.0 2
  925.40881 18.0 2
  925.4801 8152.0 999
  925.54742 39.0 5
  925.59399 19.0 2
//