ACCESSION: MSBNK-RIKEN-PR310701
RECORD_TITLE: Solanidine base + O-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$NAME: Solanidine base + O-Hex-Hex
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₃₉H₆₃NO₁₁
CH$EXACT_MASS: 721.929
CH$SMILES: OCC8OC(OC7C(O)C(OC6CC5=CCC4C(CCC3(C)(C4(CC2N1CC(C)CCC1C(C)C23)))C5(C)CC6)OC(CO)C7(O))C(O)C(O)C8(O)
CH$IUPAC: InChI=1S/C39H63NO11/c1-18-5-8-25-19(2)29-26(40(25)15-18)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)48-37-34(47)35(31(44)28(17-42)50-37)51-36-33(46)32(45)30(43)27(16-41)49-36/h6,18-19,21-37,41-47H,5,7-17H2,1-4H3
CH$LINK: INCHIKEY OCVQAFQRXHOFMV-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 4.65
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 722.4466

PK$SPLASH: splash10-00di-0000000900-b8d70689887bb58fa076
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  84.75661 21.0 1
  85.03049 17.0 1
  126.12505 17.0 1
  150.16281 28.0 1
  208.7767 20.0 1
  298.16809 21.0 1
  324.59457 20.0 1
  349.20096 20.0 1
  377.23975 30.0 2
  381.35443 20.0 1
  385.0528 21.0 1
  396.06796 33.0 2
  409.03833 19.0 1
  422.25336 18.0 1
  425.29544 19.0 1
  425.50174 23.0 1
  426.46106 22.0 1
  435.48392 21.0 1
  473.10428 20.0 1
  475.19641 21.0 1
  477.40683 22.0 1
  486.5126 17.0 1
  504.59155 17.0 1
  509.68814 22.0 1
  523.60724 23.0 1
  526.46881 24.0 1
  558.72754 46.0 2
  662.03351 27.0 1
  686.48877 19.0 1
  710.30103 28.0 1
  720.32977 27.0 1
  720.50543 17.0 1
  721.32288 18.0 1
  721.39917 39.0 2
  721.42303 19.0 1
  721.45593 17.0 1
  721.78406 18.0 1
  721.85339 18.0 1
  721.9425 20.0 1
  722.22449 18.0 1
  722.28613 17.0 1
  722.33197 52.0 3
  722.37933 328.0 17
  722.4469 19288.0 999
  722.52356 58.0 3
  722.5498 26.0 1
//