ACCESSION: MSBNK-Keio_Univ-KO002571
RECORD_TITLE: Carbachol; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0005-9000000000-7c6f50710a4cf474d0fa
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  41.800 29703.0 3
  44.000 5470302.5 597
  45.000 9153474.5 999
  56.300 425743.0 46
  58.100 1965348.5 214
  59.200 143564.5 16
  60.100 2103962.5 230
  62.300 74257.5 8
  70.000 79208.0 9
  71.100 707921.5 77
  86.400 39604.0 4
  88.200 4113865.5 449
//