ACCESSION: MSBNK-RIKEN_NPDepo-NGA03121
RECORD_TITLE: sipeimine; 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, Veratrum alkaloids

CH$NAME: sipeimine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₇H₄₃NO₃
CH$EXACT_MASS: 429.6487
CH$SMILES: C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O
CH$IUPAC: InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27-/m0/s1
CH$LINK: CAS 18059-10-4 61825-98-7
CH$LINK: CHEMSPIDER 16735860
CH$LINK: INCHIKEY IQDIERHFZVCNRZ-LRCDAWNTSA-N
CH$LINK: PUBCHEM CID:442977

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$SPLASH: splash10-001i-0000900000-0ab04f65614603186903
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  429.4 0.65 0
  429.5 2.52 2
  429.6 6.38 6
  429.7 12.44 12
  429.8 20.82 20
  429.9 32.61 32
  430.0 49.22 49
  430.1 69.42 69
  430.2 88.27 88
  430.3 99.86 99
  430.4 100.0 99
  430.5 86.69 86
  430.6 61.56 61
  430.7 32.13 32
  430.8 8.99 8
  430.9 0.0 0
//