ACCESSION: MSBNK-Keio_Univ-KO009127
RECORD_TITLE: Neostigmine; LC-ESI-IT; MS3; m/z: 223/208; [M+H]+
DATE: 2011.12.05 (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
COMMENT: [MS2] KO009126

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80/0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 223/208
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00dr-6900000000-4c6bdd0c6db39968ce8e
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  70.2 3.23 1
  71.4 1.38 1
  72.1 4624.34 999
  73.1 16.15 3
  80.9 3.23 1
  83.4 3.69 1
  85.2 4.54 1
  89.9 3.92 1
  91.0 11.23 2
  92.1 31.69 7
  107.0 9.92 2
  108.1 16.46 4
  109.1 1.69 1
  112.1 3.00 1
  113.0 2.54 1
  119.1 25.15 5
  120.1 100.00 22
  121.1 9.69 2
  122.0 21.92 5
  134.1 289.15 62
  135.1 3778.20 816
  136.0 384.22 83
  137.0 104.23 23
  137.9 12.00 3
  139.9 1.62 1
  148.1 1.38 1
  149.1 52.84 11
  150.2 21.61 5
  151.1 76.30 16
  153.1 7.85 2
  162.1 3.08 1
  163.1 104.00 22
  164.1 1386.97 300
  165.2 30.85 7
  166.2 5.77 1
  180.1 31.38 7
  189.2 11.38 2
  191.1 12.69 3
  193.1 6.08 1
  207.1 2.46 1
  208.1 3.08 1
  209.1 76.00 16
  261.2 9.92 2
//