ACCESSION: MSBNK-Keio_Univ-KO003920
RECORD_TITLE: Procaine; 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 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 40 V

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

PK$SPLASH: splash10-00di-2900000000-39c6b968e8d17c932e10
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  40.800 19802.0 1
  44.100 1158417.0 34
  56.100 39604.0 1
  57.300 103960.5 3
  58.200 84158.5 2
  64.900 168317.0 5
  69.200 34653.5 1
  70.200 183168.5 5
  72.000 10589119.5 308
  78.700 34653.5 1
  83.200 188119.0 5
  85.000 59406.0 2
  92.100 5757431.5 168
  98.000 44554.5 1
  98.500 24752.5 1
  100.100 16668333.5 486
  110.400 128713.0 4
  115.200 193069.5 6
  116.900 84158.5 2
  118.000 54455.5 2
  118.400 74257.5 2
  120.200 34297064.0 999
  122.800 9901.0 1
  142.200 49505.0 1
  144.100 282178.5 8
  160.800 14851.5 1
  162.700 24752.5 1
  164.100 3643568.0 106
//