ACCESSION: MSBNK-RIKEN_NPDepo-NGA00131
RECORD_TITLE: Sipeimine, 3-Ac; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Steroidal alkaloids, Cevanine alkaloids

CH$NAME: Sipeimine, 3-Ac
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₉H₄₅NO₄
CH$EXACT_MASS: 471.6863
CH$SMILES: CC(=O)OC1CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CCC4C(CN5C[C@@H](C)CC[C@H]5[C@@]4(C)O)[C@@H]3C[C@@H]12
CH$IUPAC: InChI=1S/C29H45NO4/c1-16-5-8-27-29(4,33)23-7-6-19-20(22(23)15-30(27)14-16)12-24-21(19)13-26(32)25-11-18(34-17(2)31)9-10-28(24,25)3/h16,18-25,27,33H,5-15H2,1-4H3/t16-,18?,19+,20+,21-,22?,23?,24-,25+,27-,28+,29-/m0/s1
CH$LINK: INCHIKEY LCJGVSFMDQXVDC-NQBZMWJKSA-N
CH$LINK: PUBCHEM CID:16394608

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$SPLASH: splash10-00di-0000900000-0322276434b218d47e2f
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  471.4 1.53 1
  471.5 3.17 3
  471.6 5.53 5
  471.7 9.07 9
  471.8 15.47 15
  471.9 27.36 27
  472.0 45.94 45
  472.1 68.27 68
  472.2 87.94 87
  472.3 99.31 99
  472.4 100.0 99
  472.5 89.15 89
  472.6 66.97 66
  472.7 38.29 38
  472.8 13.02 13
  472.9 0.0 0
//