ACCESSION: MSBNK-RIKEN_NPDepo-NGA01246
RECORD_TITLE: Reserpinine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-001i-0109000000-bf2474ec30e44648d956
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  173.6 1.73 1
  173.7 3.35 3
  173.8 6.05 6
  173.9 9.31 9
  174.0 12.22 12
  174.1 13.94 13
  174.2 14.05 14
  174.3 12.47 12
  174.4 9.36 9
  174.5 5.44 5
  174.6 1.94 1
  221.7 1.82 1
  221.8 3.32 3
  221.9 5.22 5
  222.0 6.88 6
  222.1 7.86 7
  222.2 7.98 7
  222.3 7.06 7
  222.4 5.11 5
  222.5 2.64 2
  382.3 0.57 0
  382.4 1.96 1
  382.5 4.17 4
  382.6 7.53 7
  382.7 13.94 13
  382.8 26.06 26
  382.9 44.43 44
  383.0 65.76 65
  383.1 84.83 84
  383.2 97.35 97
  383.3 100.0 99
  383.4 89.35 89
  383.5 64.93 64
  383.6 33.93 33
  383.7 8.75 8
  383.8 0.0 0
//