ACCESSION: MSBNK-Keio_Univ-KO003618
RECORD_TITLE: Neostigmine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-00di-0090000000-33ad4a0e0807f82bab39
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  55.800 19802.0 1
  71.800 4183172.5 4
  80.700 103960.5 1
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  102.300 44554.5 1
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  106.100 19802.0 1
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  118.100 74257.5 1
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  134.100 2747527.5 2
  135.000 797030.5 1
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  150.000 183168.5 1
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  206.100 173267.5 1
  207.100 2113863.5 2
  208.200 191257617.0 166
  222.200 69307.0 1
  223.300 1151689270.5 999
//