ACCESSION: MSBNK-RIKEN_NPDepo-NGA00644
RECORD_TITLE: O-Acetylsolasodine; 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): C29H45NO3
COMMENT: Bottle Name:O-Acetylsolasodine
COMMENT: PRIME Parent Name:O-Acetylsolasodine
COMMENT: PRIME in-house No.:V0335
COMMENT: SubCategory_DNP: Steroidal alkaloids, Solanaceous alkaloids

CH$NAME: Spirosol-5-en-3-yl acetate
CH$NAME: (9S,13R,26R)-7,9,13,23-tetramethyl-5-oxaspiro(pentacyclo(10.8.0.0(2,9).0(4,8).0(13,18))icosane-6,6'-piperidine)-18-en-16-yl acetate
CH$NAME: O-Acetylsolasodine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₉H₄₅NO₃
CH$EXACT_MASS: 455.6869
CH$SMILES: CC(=O)OC1CC[C@@]2(C)C(=CCC3C4CC5O[C@]6(CCC(C)CN6)C(C)C5[C@@]4(C)CCC32)C1
CH$IUPAC: InChI=1S/C29H45NO3/c1-17-8-13-29(30-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)31)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26,30H,7-16H2,1-5H3/t17?,18?,21?,22?,23?,24?,25?,26?,27-,28-,29+/m0/s1
CH$LINK: CAS 6159-99-5
CH$LINK: CHEMSPIDER 230521
CH$LINK: INCHIKEY MCQNPWNREVNWDQ-YYQHPOQZSA-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$SPLASH: splash10-0a4i-0000900000-07929f1ab24db1049f59
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  455.4 1.08 1
  455.5 2.87 2
  455.6 5.73 5
  455.7 10.09 10
  455.8 17.73 17
  455.9 31.24 31
  456.0 50.98 50
  456.1 72.98 72
  456.2 90.86 90
  456.3 100.0 99
  456.4 99.03 98
  456.5 87.71 87
  456.6 66.37 66
  456.7 39.08 39
  456.8 14.46 14
  456.9 0.58 0
//