ACCESSION: MSBNK-RIKEN_NPDepo-NGA01247
RECORD_TITLE: Reserpinine; 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: 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$SPLASH: splash10-0089-0639000000-5856dafefe61f7d0c128
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  173.3 0.72 0
  173.4 2.33 2
  173.5 5.13 5
  173.6 10.24 10
  173.7 19.57 19
  173.8 33.61 33
  173.9 49.43 49
  174.0 62.16 62
  174.1 68.49 68
  174.2 68.11 68
  174.3 61.38 61
  174.4 47.86 47
  174.5 29.05 29
  174.6 10.85 10
  174.7 0.34 0
  209.7 2.01 2
  209.8 3.58 3
  209.9 5.12 5
  210.0 6.15 6
  210.1 6.53 6
  210.2 6.41 6
  210.3 5.77 5
  210.4 4.45 4
  210.5 2.59 2
  221.5 2.04 2
  221.6 3.8 3
  221.7 7.11 7
  221.8 12.85 12
  221.9 20.43 20
  222.0 27.42 27
  222.1 31.41 31
  222.2 31.72 31
  222.3 28.79 28
  222.4 22.77 22
  222.5 14.24 14
  222.6 5.69 5
  222.7 0.36 0
  382.3 0.49 0
  382.4 1.85 1
  382.5 4.61 4
  382.6 8.6 8
  382.7 14.87 14
  382.8 26.66 26
  382.9 46.07 46
  383.0 69.64 69
  383.1 89.57 89
  383.2 100.0 99
  383.3 99.67 99
  383.4 88.35 88
  383.5 65.64 65
  383.6 36.08 36
  383.7 10.46 10
  383.8 0.0 0
//