ACCESSION: MSBNK-RIKEN-PR310705
RECORD_TITLE: Spirostane -2H, + 1O, O-Hex-dHex, 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$NAME: Spirostane -2H, + 1O, O-Hex-dHex, C6H9O4
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₄₅H₇₀O₁₇
CH$EXACT_MASS: 883.038
CH$SMILES: O=C(O)CC(O)(C)CC(=O)OCC8COC6(OC5CC4C7CC=C3CC(OC2OC(CO)C(O)C(O)C2(OC1OC(C)C(O)C(O)C1(O)))CCC3(C)C7(CCC4(C)C5C6(C)))(CC8)
CH$IUPAC: InChI=1S/C45H70O17/c1-21-33-29(62-45(21)13-8-23(20-57-45)19-56-32(49)17-42(3,55)16-31(47)48)15-28-26-7-6-24-14-25(9-11-43(24,4)27(26)10-12-44(28,33)5)59-41-39(37(53)35(51)30(18-46)60-41)61-40-38(54)36(52)34(50)22(2)58-40/h6,21-23,25-30,33-41,46,50-55H,7-20H2,1-5H3,(H,47,48)
CH$LINK: INCHIKEY KRFYMPRAIPKTAI-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 7.38
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 883.4647

PK$SPLASH: splash10-001i-0210220190-85ed0b88f58d36b712b2
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  109.06151 19.0 48
  128.04062 21.0 54
  129.05377 51.0 130
  147.06516 49.0 125
  163.06194 26.0 66
  193.07764 17.0 43
  229.90512 17.0 43
  240.11858 17.0 43
  275.10944 22.0 56
  276.1084 17.0 43
  281.17673 26.0 66
  384.27603 24.0 61
  411.27182 20.0 51
  411.31067 19.0 48
  412.29968 27.0 69
  429.28113 19.0 48
  429.29715 73.0 186
  429.32324 20.0 51
  430.33316 19.0 48
  573.32135 20.0 51
  574.34467 18.0 46
  579.66412 17.0 43
  583.47864 21.0 54
  591.36078 18.0 46
  592.35156 29.0 74
  592.37482 19.0 48
  721.38629 17.0 43
  733.38635 25.0 64
  737.43896 18.0 46
  738.45227 21.0 54
  779.38593 23.0 59
  865.45587 17.0 43
  883.42804 95.0 242
  883.46539 392.0 999
  883.50598 96.0 245
//