ACCESSION: MSBNK-RIKEN_NPDepo-NGA00132
RECORD_TITLE: Sipeimine, 3-Ac; 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: 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$SPLASH: splash10-00di-0000900000-63dfae21a2f3f3f607c4
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  471.3 0.38 0
  471.4 1.61 1
  471.5 3.98 3
  471.6 7.24 7
  471.7 11.53 11
  471.8 18.56 18
  471.9 30.72 30
  472.0 48.35 48
  472.1 68.38 68
  472.2 86.07 85
  472.3 97.47 97
  472.4 100.0 99
  472.5 91.39 91
  472.6 70.84 70
  472.7 42.67 42
  472.8 16.47 16
  472.9 0.97 0
//