ACCESSION: MSBNK-RIKEN-PR307620
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: registered in RIKEN PlaSMA

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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 6.386483
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 925.48023904783

PK$SPLASH: splash10-014i-3100090000-1b230a0c32de69da8c58
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  57.03329 7.0 7
  59.01266 45.0 45
  71.01222 118.0 118
  72.01521 10.0 10
  82.10265 6.0 6
  85.02983 16.0 16
  86.0324 5.0 5
  89.02362 363.0 363
  90.0251 16.0 16
  90.03046 18.0 18
  95.01089 6.0 6
  101.02345 47.0 47
  113.02168 69.0 69
  119.03564 6.0 6
  129.01392 5.0 5
  129.02501 8.0 8
  131.02765 10.0 10
  131.0383 19.0 19
  132.03249 12.0 12
  149.0442 15.0 15
  211.54704 6.0 6
  257.59439 6.0 6
  278.11084 6.0 6
  337.11609 6.0 6
  469.39655 6.0 6
  497.3566 6.0 6
  498.38412 5.0 5
  509.35812 6.0 6
  509.38034 7.0 7
  512.37848 6.0 6
  527.39258 5.0 5
  569.38477 1000.0 999
  569.47845 5.0 5
  570.39288 321.0 321
  571.10767 6.0 6
  571.36652 11.0 11
  571.39136 22.0 22
  571.41333 5.0 5
  583.40857 5.0 5
  587.37817 7.0 7
  587.40833 6.0 6
  589.3924 5.0 5
  613.34473 10.0 10
  613.38446 53.0 53
  614.33167 5.0 5
  614.38501 41.0 41
  615.38385 12.0 12
  655.39075 5.0 5
  729.03894 6.0 6
  793.42096 5.0 5
  793.44012 15.0 15
  925.50317 5.0 5
//