ACCESSION: MSBNK-RIKEN-PR310723
RECORD_TITLE: Spirostane -2H, + 2O, O-Hex, O-Hex-dHex-dHex; 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$NAME: Spirostane -2H, + 2O, O-Hex, O-Hex-dHex-dHex
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₅₁H₈₂O₂₃
CH$EXACT_MASS: 1063.194
CH$SMILES: OCC%10OC(OCC9(OC7(OC6CC5C8C(O)C=C4CC(OC3OC(CO)C(OC1OC(C)C(O)C(O)C1(O))C(O)C3(OC2OC(C)C(O)C(O)C2(O)))CCC4(C)C8(CCC5(C)C6C7(C)))(CC9))(C))C(O)C(O)C%10(O)
CH$IUPAC: InChI=1S/C51H82O23/c1-19-31-27(73-51(19)12-11-48(4,74-51)18-65-44-38(61)37(60)34(57)28(16-52)69-44)15-25-30-24(8-10-50(25,31)6)49(5)9-7-23(13-22(49)14-26(30)54)68-47-43(72-46-40(63)36(59)33(56)21(3)67-46)41(64)42(29(17-53)70-47)71-45-39(62)35(58)32(55)20(2)66-45/h14,19-21,23-47,52-64H,7-13,15-18H2,1-6H3
CH$LINK: INCHIKEY PKVDIPUFXQPYFG-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 POSITIVE
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 4.5
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 1045.5171

PK$SPLASH: splash10-005l-2021940350-386ddc41d836ba2d31ef
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  85.02705 19.0 87
  147.06575 22.0 101
  183.10349 20.0 92
  202.08485 24.0 110
  237.07187 17.0 78
  238.05943 22.0 101
  273.09259 20.0 92
  291.1113 20.0 92
  293.11218 19.0 87
  293.12268 20.0 92
  309.08942 21.0 96
  365.28284 20.0 92
  381.2713 18.0 82
  403.09674 37.0 170
  411.28516 18.0 82
  411.29779 23.0 105
  412.28348 43.0 197
  420.16034 17.0 78
  429.28406 28.0 128
  429.30618 218.0 999
  430.30106 59.0 270
  432.31042 22.0 101
  540.34088 20.0 92
  557.35071 18.0 82
  559.34558 23.0 105
  577.36145 17.0 78
  591.35339 117.0 536
  591.39502 20.0 92
  592.35107 38.0 174
  646.25537 17.0 78
  703.38977 18.0 82
  719.4209 17.0 78
  720.37079 23.0 105
  723.4173 20.0 92
  737.42236 81.0 371
  825.78613 21.0 96
  868.45776 19.0 87
  883.45929 73.0 335
  883.49573 17.0 78
  884.44238 31.0 142
  884.46588 34.0 156
  884.50781 29.0 133
  885.48291 37.0 170
  885.51764 21.0 96
  902.45264 22.0 101
  1045.47498 22.0 101
  1045.51758 73.0 335
//