ACCESSION: MSBNK-RIKEN_NPDepo-NGA01245
RECORD_TITLE: Reserpinine; 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: 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$SPLASH: splash10-001i-0009000000-bc065700354ab30d4655
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  382.4 1.32 1
  382.5 3.55 3
  382.6 7.04 7
  382.7 13.51 13
  382.8 26.17 26
  382.9 46.3 46
  383.0 69.88 69
  383.1 89.55 89
  383.2 100.0 99
  383.3 99.33 99
  383.4 86.48 86
  383.5 61.94 61
  383.6 32.18 32
  383.7 8.3 8
  383.8 0.0 0
//