ACCESSION: MSBNK-Keio_Univ-KO003917
RECORD_TITLE: Procaine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-000i-0090000000-7c7d7173da9393c2d059
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  34.900 44554.5 1
  82.900 272277.5 2
  100.000 4143568.5 26
  104.000 69307.0 1
  110.800 34653.5 1
  114.300 118812.0 1
  115.000 198020.0 1
  118.500 14851.5 1
  119.800 1207922.0 8
  123.000 331683.5 2
  125.000 39604.0 1
  129.300 34653.5 1
  129.900 14851.5 1
  131.200 44554.5 1
  132.000 64356.5 1
  133.100 24752.5 1
  134.500 19802.0 1
  139.100 292079.5 2
  144.000 79208.0 1
  155.000 39604.0 1
  160.200 19802.0 1
  161.200 801981.0 5
  164.100 2504953.0 16
  177.200 163366.5 1
  179.000 34653.5 1
  181.100 74257.5 1
  195.100 14851.5 1
  201.200 39604.0 1
  202.400 64356.5 1
  205.000 252475.5 2
  219.400 1084159.5 7
  220.400 2128715.0 13
  223.200 89109.0 1
  237.200 158673426.0 999
  237.700 2673270.0 17
//