ACCESSION: MSBNK-RIKEN_NPDepo-NGA00129
RECORD_TITLE: Sipeimine, 3-Ac; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0udi-0000900000-42f0806e20695d322469
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  453.4 1.54 1
  453.5 3.49 3
  453.6 6.63 6
  453.7 11.2 11
  453.8 18.8 18
  453.9 31.98 31
  454.0 51.26 51
  454.1 72.88 72
  454.2 90.65 90
  454.3 100.0 99
  454.4 99.01 98
  454.5 86.62 86
  454.6 63.34 63
  454.7 34.83 34
  454.8 10.98 10
  454.9 0.16 0
  471.4 0.79 0
  471.5 2.1 2
  471.6 3.94 3
  471.7 6.13 6
  471.8 9.75 9
  471.9 17.05 17
  472.0 29.1 29
  472.1 43.68 43
  472.2 56.16 56
  472.3 62.75 62
  472.4 62.41 62
  472.5 55.45 55
  472.6 42.35 42
  472.7 25.32 25
  472.8 9.55 9
  472.9 0.18 0
//