ACCESSION: MSBNK-Keio_Univ-KO003919
RECORD_TITLE: Procaine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0uk9-0900000000-997e743a0702a7a5b54f
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  43.900 202970.5 4
  57.300 113861.5 2
  58.100 123762.5 2
  69.000 64356.5 1
  70.200 113861.5 2
  71.100 34653.5 1
  72.100 5623768.0 112
  83.100 212871.5 4
  87.300 29703.0 1
  92.100 643565.0 13
  94.500 24752.5 1
  98.000 64356.5 1
  99.300 34653.5 1
  100.100 49990149.0 999
  100.900 19802.0 1
  111.100 24752.5 1
  114.100 39604.0 1
  115.100 292079.5 6
  117.200 39604.0 1
  118.300 232673.5 5
  120.100 40663407.0 813
  123.200 54455.5 1
  144.200 539604.5 11
  149.200 24752.5 1
  159.900 54455.5 1
  163.100 59406.0 1
  164.300 17217839.0 344
  167.400 14851.5 1
  174.000 79208.0 2
  178.500 9901.0 1
  191.100 9901.0 1
  220.400 24752.5 1
  237.400 163366.5 3
//