ACCESSION: MSBNK-Keio_Univ-KO003620
RECORD_TITLE: Neostigmine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-00di-9110000000-a2386202e9dc8c7c753f
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
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  44.000 128713.0 1
  56.000 346535.0 1
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  58.100 1589110.5 2
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  98.700 94059.5 1
  103.700 74257.5 1
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  138.400 39604.0 1
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  151.200 37148552.0 50
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  165.100 123762.5 1
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  223.400 5603966.0 8
//