ACCESSION: MSBNK-Keio_Univ-KO002568
RECORD_TITLE: Carbachol; 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 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 20 V

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

PK$SPLASH: splash10-000i-9000000000-ff47502d7768da455159
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  44.200 59406.0 1
  45.000 653466.0 2
  55.100 89109.0 1
  60.100 24277252.0 76
  65.100 113861.5 1
  70.100 49505.0 1
  71.100 84158.5 1
  72.000 39604.0 1
  74.200 49505.0 1
  80.800 39604.0 1
  83.100 277228.0 1
  84.200 84158.5 1
  85.100 24752.5 1
  86.300 2970300.0 9
  88.100 321228044.0 999
  104.100 732674.0 2
  112.000 49505.0 1
  115.200 198020.0 1
  116.000 14851.5 1
  129.800 54455.5 1
  147.200 26361412.5 82
//