ACCESSION: MSBNK-Keio_Univ-KO003619
RECORD_TITLE: Neostigmine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0ab9-2090000000-285ee2bce4f4c2097510
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  44.400 24752.5 1
  55.400 19802.0 1
  56.000 54455.5 1
  58.300 331683.5 1
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  207.200 12500012.5 16
  208.200 765629478.5 999
  223.400 279822062.0 365
//