ACCESSION: MSBNK-RIKEN_NPDepo-NGA01261
RECORD_TITLE: Solanidine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C27H43NO
COMMENT: Bottle Name:Solanidine
COMMENT: PRIME Parent Name:Solanidine
COMMENT: PRIME in-house No.:S0346
COMMENT: SubCategory_DNP: The sterols, Cholestanes

CH$NAME: Solanidin
CH$NAME: Solatubine
CH$NAME: Solatubin
CH$NAME: Solanid-5-en-3beta-ol
CH$NAME: 22R,25S-Solanidanine
CH$NAME: Solanidine
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₇H₄₃NO
CH$EXACT_MASS: 397.6499
CH$SMILES: C[C@H]1CCC2[C@@H](C)[C@H]3[C@H](CC4[C@@H]5CC=C6CC(O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1
CH$IUPAC: InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19?,20+,21-,22?,23?,24-,25-,26-,27-/m0/s1
CH$LINK: CAS 80-78-4
CH$LINK: CHEMSPIDER 59150 455985
CH$LINK: INCHIKEY JVKYZPBMZPJNAJ-XGNLVQFCSA-N

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0009000000-96e69dfa5c797e732836
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  397.4 0.42 0
  397.5 2.02 2
  397.6 4.69 4
  397.7 8.14 8
  397.8 13.88 13
  397.9 25.64 25
  398.0 45.44 45
  398.1 69.39 69
  398.2 89.46 89
  398.3 99.95 99
  398.4 100.0 99
  398.5 89.63 89
  398.6 68.06 67
  398.7 38.8 38
  398.8 12.17 12
  398.9 0.0 0
//