ACCESSION: MSBNK-Keio_Univ-KO002570
RECORD_TITLE: Carbachol; 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 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 40 V

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

PK$SPLASH: splash10-000i-9000000000-f9dd21b8e874cb1ce791
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  43.200 54455.5 1
  44.000 5841590.0 153
  45.000 17133680.5 450
  56.300 316832.0 8
  58.300 1004951.5 26
  59.100 306931.0 8
  60.200 7905948.5 207
  61.800 163366.5 4
  71.200 1693071.0 44
  86.300 648515.5 17
  88.100 38069345.0 999
  104.100 297030.0 8
//