ACCESSION: MSBNK-RIKEN_NPDepo-NGA01248
RECORD_TITLE: Reserpinine; 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: Monoterpenoid indole alkaloids, Yohimbinoid alkaloids, Indole alkaloids

CH$NAME: Reserpinine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₂H₂₆N₂O₄
CH$EXACT_MASS: 382.4635
CH$SMILES: COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@@H]3C[C@H]12
CH$IUPAC: InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12-,16-,17-,20-/m0/s1
CH$LINK: CAS 24815-24-5
CH$LINK: CHEMSPIDER 30295
CH$LINK: INCHIKEY KXEMQEGRZWUKJS-RURTYGRKSA-N
CH$LINK: COMPTOX DTXSID80275719
CH$LINK: PUBCHEM CID:72313

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$SPLASH: splash10-00di-0910000000-acf22ed50f52c2929e1f
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  173.3 1.47 1
  173.4 3.57 3
  173.5 7.04 7
  173.6 12.7 12
  173.7 23.24 23
  173.8 41.29 41
  173.9 64.84 64
  174.0 86.49 86
  174.1 99.0 98
  174.2 100.0 99
  174.3 89.93 89
  174.4 69.39 69
  174.5 41.88 41
  174.6 16.1 16
  174.7 1.36 1
  221.6 2.13 2
  221.7 3.96 3
  221.8 7.27 7
  221.9 11.68 11
  222.0 15.76 15
  222.1 18.06 18
  222.2 18.13 18
  222.3 16.2 16
  222.4 12.49 12
  222.5 7.53 7
  222.6 2.81 2
//