ACCESSION: MSBNK-RIKEN-PR308994
RECORD_TITLE: Furostane base + O-Hex, O-Hex-Hex-Hex; 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-3

CH$NAME: Furostane base + O-Hex, O-Hex-Hex-Hex
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₅₁H₈₆O₂₄
CH$EXACT_MASS: 1083.225
CH$SMILES: OCC9OC(OCC(C)CCC7(O)(OC6CC5C8CCC4CC(OC3OC(CO)C(OC2OC(CO)C(O)C(O)C2(OC1OC(CO)C(O)C(O)C1(O)))C(O)C3(O))CCC4(C)C8(CCC5(C)C6C7(C))))C(O)C(O)C9(O)
CH$IUPAC: InChI=1S/C51H86O24/c1-20(19-67-45-40(63)36(59)33(56)28(15-52)69-45)7-12-51(66)21(2)32-27(75-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)68-46-42(65)39(62)43(31(18-55)72-46)73-48-44(38(61)35(58)30(17-54)71-48)74-47-41(64)37(60)34(57)29(16-53)70-47/h20-48,52-66H,5-19H2,1-4H3
CH$LINK: INCHIKEY OFEAYOYKIQKFSK-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 4.92
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 1081.5402

PK$SPLASH: splash10-001i-9000000001-e4ade43164f23131eef2
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  52.78359 16.0 1
  101.01799 22.0 2
  126.98791 22.0 2
  131.0359 16.0 1
  142.01979 37.0 3
  143.02866 35.0 3
  173.60048 16.0 1
  194.02156 16.0 1
  219.61482 16.0 1
  334.81406 33.0 3
  341.09912 16.0 1
  379.70023 27.0 2
  382.2565 18.0 2
  422.43527 20.0 2
  431.04279 21.0 2
  483.15253 18.0 2
  484.05469 19.0 2
  498.92676 17.0 2
  527.93317 16.0 1
  528.6958 16.0 1
  554.30072 25.0 2
  571.50586 20.0 2
  584.06464 19.0 2
  588.9928 30.0 3
  589.58258 17.0 2
  595.39008 36.0 3
  595.67505 18.0 2
  628.12805 16.0 1
  686.71716 16.0 1
  700.97241 24.0 2
  731.10431 20.0 2
  756.22113 16.0 1
  757.41199 83.0 7
  757.44501 211.0 19
  757.48639 33.0 3
  758.37463 19.0 2
  758.43896 33.0 3
  758.47601 16.0 1
  758.49866 16.0 1
  759.43384 50.0 4
  759.70056 24.0 2
  760.42365 21.0 2
  762.09088 16.0 1
  811.38184 16.0 1
  836.77332 23.0 2
  853.20679 17.0 2
  893.12933 16.0 1
  902.43848 18.0 2
  902.48645 20.0 2
  903.47583 21.0 2
  919.48798 897.0 79
  920.49304 402.0 36
  920.55151 36.0 3
  921.46173 16.0 1
  921.50745 119.0 11
  922.53156 17.0 2
  924.03113 20.0 2
  924.49255 17.0 2
  924.93488 29.0 3
  926.19916 20.0 2
  926.53638 17.0 2
  926.78571 17.0 2
  944.89539 25.0 2
  968.74182 20.0 2
  974.92053 17.0 2
  980.12292 25.0 2
  988.53143 18.0 2
  1032.89893 16.0 1
  1079.60425 17.0 2
  1080.5199 21.0 2
  1080.56787 47.0 4
  1080.64148 16.0 1
  1081.43103 18.0 2
  1081.53845 11278.0 999
  1081.62622 144.0 13
//