ACCESSION: MSBNK-Keio_Univ-KO003617
RECORD_TITLE: Neostigmine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID N063

CH$NAME: Neostigmine
CH$NAME: Neostigmine bromide
CH$NAME: Neo proserine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₉N₂O₂⁺
CH$EXACT_MASS: 223.14465
CH$SMILES: CN(C)C(=O)Oc(c1)cc(cc1)[N+1](C)(C)C
CH$IUPAC: InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1
CH$LINK: CAS 114-80-7
CH$LINK: KEGG C08197
CH$LINK: NIKKAJI J139.050C
CH$LINK: PUBCHEM SID:10396
CH$LINK: INCHIKEY ALWKGYPQUAPLQC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1023360

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 224
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0090000000-7feec7180feed2165741
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  72.000 118812.0 1
  87.200 34653.5 1
  87.800 49505.0 1
  88.900 49505.0 1
  90.200 128713.0 1
  90.900 59406.0 1
  100.700 19802.0 1
  105.000 678218.5 1
  115.100 24752.5 1
  117.100 54455.5 1
  118.000 158416.0 1
  119.300 247525.0 1
  123.000 34653.5 1
  133.800 653466.0 1
  134.900 29703.0 1
  138.800 39604.0 1
  143.200 49505.0 1
  146.300 79208.0 1
  147.300 89109.0 1
  148.900 301980.5 1
  151.200 49505.0 1
  159.100 143564.5 1
  161.800 39604.0 1
  163.300 549505.5 1
  164.800 39604.0 1
  170.100 24752.5 1
  170.700 19802.0 1
  177.200 5480203.5 5
  179.400 24752.5 1
  181.400 14851.5 1
  186.800 74257.5 1
  188.400 39604.0 1
  191.200 277228.0 1
  195.100 64356.5 1
  205.000 133663.5 1
  206.200 1084159.5 1
  208.100 3787132.5 3
  223.300 1117471414.5 999
  241.000 34653.5 1
//