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MassBank Record: KO009126

Neostigmine; LC-ESI-IT; MS2; m/z: 223; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO009126
RECORD_TITLE: Neostigmine; LC-ESI-IT; MS2; m/z: 223; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 223
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-0090000000-675c3ee4663579ce2125
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  72.1 56840.89 32
  73.4 894.95 1
  75.7 666.94 1
  79.1 86.29 1
  93.2 213.79 1
  94.0 356.91 1
  105.1 194.37 1
  107.1 626.67 1
  108.9 174.03 1
  115.1 347.83 1
  117.1 52.87 1
  118.0 77.88 1
  119.1 1624.55 1
  120.1 823.19 1
  121.0 971.36 1
  122.3 226.10 1
  123.1 102.96 1
  131.7 397.67 1
  134.1 14469.09 8
  135.1 35545.08 20
  136.0 2362.12 1
  137.2 447.01 1
  138.2 538.83 1
  149.0 829.22 1
  150.1 1250.95 1
  151.1 6530.18 4
  152.1 177.09 1
  161.1 440.47 1
  163.1 2137.36 1
  164.1 16338.51 9
  165.2 338.92 1
  166.1 7445.29 4
  177.1 108.98 1
  178.1 6251.59 4
  179.2 5547.18 3
  180.2 239.81 1
  181.1 626.45 1
  191.1 235.53 1
  192.9 61.59 1
  195.1 260.90 1
  196.1 138.92 1
  205.1 74.74 1
  207.1 21398.79 12
  208.1 1782418.97 999
  209.0 1915.67 1
  223.2 5959.76 3
  229.0 193.29 1
//

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