ACCESSION: MSBNK-RIKEN-PR308977
RECORD_TITLE: Spirostane -2H, + 1O, O-Hex-Hex, C6H9O4; 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$NAME: Spirostane -2H, + 1O, O-Hex-Hex, C6H9O4
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₄₅H₇₀O₁₈
CH$EXACT_MASS: 899.037
CH$SMILES: CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(COC(=O)CC(C)(O)CC(O)=O)CO1
CH$IUPAC: InChI=1S/C45H70O18/c1-21-33-28(63-45(21)12-7-22(20-58-45)19-57-32(50)16-42(2,56)15-31(48)49)14-27-25-6-5-23-13-24(8-10-43(23,3)26(25)9-11-44(27,33)4)59-41-39(37(54)35(52)30(18-47)61-41)62-40-38(55)36(53)34(51)29(17-46)60-40/h5,21-22,24-30,33-41,46-47,51-56H,6-20H2,1-4H3,(H,48,49)
CH$LINK: INCHIKEY IRPDBBPUEOOEPP-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 7.24
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 943.4551

PK$SPLASH: splash10-0002-0110000391-1eec6b6e43501483177b
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  71.01289 26.0 72
  161.03839 18.0 50
  161.05019 27.0 75
  163.05865 24.0 67
  164.05858 18.0 50
  269.06476 20.0 56
  270.06464 26.0 72
  289.09161 22.0 61
  436.17484 22.0 61
  470.12167 19.0 53
  735.3996 143.0 398
  736.38074 55.0 153
  737.37433 18.0 50
  737.40759 18.0 50
  897.38763 25.0 70
  897.45105 359.0 999
  897.52887 21.0 58
  898.42474 59.0 164
  898.45941 87.0 242
  899.46753 21.0 58
  943.4386 41.0 114
  943.48273 30.0 83
//