ACCESSION: MSBNK-Keio_Univ-KO002567
RECORD_TITLE: Carbachol; LC-ESI-QQ; MS2; CE:10 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 C044

CH$NAME: Carbachol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₅N₂O₂⁺
CH$EXACT_MASS: 147.11335
CH$SMILES: NC(=O)OCC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1
CH$LINK: KEGG C07472
CH$LINK: PUBCHEM SID:9675
CH$LINK: INCHIKEY VPJXQGSRWJZDOB-UHFFFAOYSA-O
CH$LINK: COMPTOX DTXSID0048397

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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 148
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-1900000000-f2923a53c051c58227d6
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  50.900 34653.5 1
  55.000 94059.5 1
  60.100 8287137.0 15
  64.900 84158.5 1
  68.500 14851.5 1
  73.300 24752.5 1
  75.700 29703.0 1
  79.100 44554.5 1
  80.600 79208.0 1
  83.100 3198023.0 6
  85.300 44554.5 1
  86.000 351485.5 1
  86.700 24752.5 1
  88.100 54648569.5 101
  89.300 54455.5 1
  97.200 49505.0 1
  101.000 128713.0 1
  112.000 24752.5 1
  113.000 39604.0 1
  115.200 910892.0 2
  129.800 430693.5 1
  130.500 39604.0 1
  147.200 541168858.0 999
//