ACCESSION: MSBNK-RIKEN_ReSpect-PT108730
RECORD_TITLE: Solasod-5-en-3beta-ol, Purapuridine, Solancarpidine, Solasodine, Salasodine; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Solasod-5-en-3beta-ol
CH$NAME: Purapuridine
CH$NAME: Solancarpidine
CH$NAME: Solasodine
CH$NAME: Salasodine
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Steroid CLASS3 Solancarpidine
CH$FORMULA: C₂₇H₄₃NO₂
CH$EXACT_MASS: 413.646
CH$SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1
CH$IUPAC: InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3
CH$LINK: CAS 126-17-0
CH$LINK: INCHIKEY KWVISVAMQJWJSZ-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 414.33716

PK$SPLASH: splash10-01ot-9700200000-14433216c78ed70e90aa
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  69.0403 1.734 85
  70.0179 2.133 104
  79.0258 6.586 321
  81.5284 1.89 92
  90.5279 5.705 278
  99.52 20.49 999
  100.0217 1.663 81
  100.5161 3.862 188
  105.0773 7.25 353
  111.0279 8.217 401
  112.0221 2.594 126
  121.0744 5.874 286
  175.0376 3.448 168
  399.0752 1.995 97
  414.1088 6.655 324
  414.1886 4.692 229
//