ACCESSION: MSBNK-Keio_Univ-KO003921
RECORD_TITLE: Procaine; 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 P190

CH$NAME: Procaine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₀N₂O₂
CH$EXACT_MASS: 236.15248
CH$SMILES: CCN(CC)CCOC(=O)c(c1)ccc(N)c1
CH$IUPAC: InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3
CH$LINK: CAS 59-46-1
CH$LINK: KEGG C07375
CH$LINK: NIKKAJI J4.603E
CH$LINK: PUBCHEM SID:9579
CH$LINK: INCHIKEY MFDFERRIHVXMIY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7045021

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$FOCUSED_ION: PRECURSOR_M/Z 237
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dl-9700000000-157dc94224e66c932ae8
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  44.000 1608912.5 129
  58.200 59406.0 5
  65.200 1376239.0 111
  70.000 232673.5 19
  71.000 29703.0 2
  72.100 4910896.0 395
  80.100 24752.5 2
  82.900 39604.0 3
  84.900 14851.5 1
  91.200 39604.0 3
  91.900 9123771.5 734
  100.100 2356438.0 189
  110.300 193069.5 16
  115.300 84158.5 7
  116.800 39604.0 3
  118.100 39604.0 3
  120.200 12425755.0 999
  128.000 29703.0 2
  129.800 9901.0 1
  131.900 24752.5 2
  143.300 34653.5 3
  144.300 39604.0 3
  164.100 237624.0 19
//