ACCESSION: MSBNK-RIKEN-PR310708
RECORD_TITLE: Spirostane -2H, + 1O, 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$NAME: Spirostane -2H, + 1O, O-Hex-dHex-dHex
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₄₅H₇₂O₁₇
CH$EXACT_MASS: 885.054
CH$SMILES: OCC9OC(OC6CC5=CCC4C(CCC3(C)(C4(CC2OC1(OC(O)C(C)CC1)C(C)C23)))C5(C)CC6)C(OC7OC(C)C(O)C(O)C7(O))C(O)C9(OC8OC(C)C(O)C(O)C8(O))
CH$IUPAC: InChI=1S/C45H72O17/c1-18-9-14-45(62-39(18)54)19(2)29-27(61-45)16-26-24-8-7-22-15-23(10-12-43(22,5)25(24)11-13-44(26,29)6)57-42-38(60-41-35(52)33(50)31(48)21(4)56-41)36(53)37(28(17-46)58-42)59-40-34(51)32(49)30(47)20(3)55-40/h7,18-21,23-42,46-54H,8-17H2,1-6H3
CH$LINK: INCHIKEY LPZCNTXUCIGYQK-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 5.71
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 867.4709

PK$SPLASH: splash10-014i-0010000090-fa7a2ddc2cd25b8f028c
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  129.05515 60.0 59
  145.09897 20.0 20
  167.09842 18.0 18
  171.06921 24.0 24
  200.54134 28.0 28
  203.14325 21.0 21
  211.16342 21.0 21
  213.1667 25.0 25
  255.22006 17.0 17
  293.13626 23.0 23
  377.29639 25.0 25
  413.2836 31.0 31
  415.32489 27.0 27
  516.87939 20.0 20
  557.32922 23.0 23
  560.75482 19.0 19
  721.44452 33.0 32
  766.73798 17.0 17
  849.43506 18.0 18
  851.508 25.0 25
  866.49316 18.0 18
  867.34656 20.0 20
  867.3855 40.0 39
  867.47125 1015.0 999
//