ACCESSION: MSBNK-RIKEN_NPDepo-NGA03123
RECORD_TITLE: sipeimine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-001i-0000900000-4c33b2da5dd560b2a558
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  411.8 2.21 2
  411.9 3.66 3
  412.0 5.59 5
  412.1 7.71 7
  412.2 9.58 9
  412.3 10.81 10
  412.4 11.09 11
  412.5 9.98 9
  412.6 7.34 7
  412.7 3.86 3
  412.8 0.98 0
  429.4 0.88 0
  429.5 2.14 2
  429.6 5.44 5
  429.7 11.89 11
  429.8 22.21 22
  429.9 36.63 36
  430.0 54.42 54
  430.1 73.17 73
  430.2 89.39 89
  430.3 99.58 99
  430.4 100.0 99
  430.5 86.92 86
  430.6 60.81 60
  430.7 30.07 30
  430.8 6.66 6
  430.9 0.0 0
//