ACCESSION: MSBNK-RIKEN-PR310706
RECORD_TITLE: Solanidine base -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$NAME: Solanidine base -2H + 1O, O-Hex-dHex-dHex
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₄₅H₇₁NO₁₅
CH$EXACT_MASS: 866.055
CH$SMILES: O=C8C=C4CC(OC3OC(CO)C(OC1OC(C)C(O)C(O)C1(O))C(O)C3(OC2OC(C)C(O)C(O)C2(O)))CCC4(C)C9CCC7(C)(C(CC6N5CC(C)CCC5C(C)C67)C89)
CH$IUPAC: InChI=1S/C45H71NO15/c1-18-7-8-26-19(2)31-27(46(26)16-18)15-25-30-24(10-12-45(25,31)6)44(5)11-9-23(13-22(44)14-28(30)48)58-43-40(61-42-37(54)35(52)33(50)21(4)57-42)38(55)39(29(17-47)59-43)60-41-36(53)34(51)32(49)20(3)56-41/h14,18-21,23-27,29-43,47,49-55H,7-13,15-17H2,1-6H3
CH$LINK: INCHIKEY WEVOWEDEHQFZEV-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 4.26
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 866.4875

PK$SPLASH: splash10-014i-0000000090-377ba912f30cc6fb0bf2
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  277.30582 18.0 3
  410.00851 33.0 6
  425.14517 25.0 5
  440.14542 20.0 4
  476.34058 23.0 4
  532.13367 23.0 4
  579.55096 20.0 4
  647.80383 37.0 7
  733.55524 33.0 6
  752.31842 22.0 4
  831.28979 28.0 5
  850.48651 51.0 10
  862.78406 18.0 3
  866.33972 65.0 12
  866.39856 94.0 18
  866.48724 5201.0 999
  866.53363 242.0 46
  866.62262 64.0 12
//