ACCESSION: MSBNK-RIKEN_NPDepo-NGA03124
RECORD_TITLE: sipeimine; 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, 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$SPLASH: splash10-03di-0000900000-37a0ae10d23efcec0c24
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  411.4 0.74 0
  411.5 2.53 2
  411.6 5.95 5
  411.7 11.77 11
  411.8 21.47 21
  411.9 36.3 36
  412.0 55.31 55
  412.1 74.91 74
  412.2 90.82 90
  412.3 100.0 99
  412.4 99.95 99
  412.5 87.8 87
  412.6 63.33 63
  412.7 33.34 33
  412.8 9.12 9
  412.9 0.05 0
  429.5 1.01 1
  429.6 2.91 2
  429.7 6.94 6
  429.8 13.99 13
  429.9 24.74 24
  430.0 38.49 38
  430.1 52.22 52
  430.2 62.29 62
  430.3 67.15 67
  430.4 66.97 66
  430.5 60.69 60
  430.6 46.64 46
  430.7 27.13 27
  430.8 9.31 9
  430.9 0.16 0
//