ACCESSION: MSBNK-Keio_Univ-KO009164
RECORD_TITLE: Procaine; LC-ESI-IT; MS3; m/z: 237/100; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P190
COMMENT: [MS2] KO009161

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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70/0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 237/100
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0fk9-9400000000-d7ab77080c4a1f0d86a6
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  56.3 12.92 6
  57.2 8.69 4
  70.2 19.15 9
  71.2 4.08 2
  72.2 2155.83 999
  73.2 5.54 3
  83.2 10.23 5
  85.1 13.46 6
  98.0 19.38 9
  100.1 1097.20 508
  101.1 100.14 46
  102.3 3.77 2
//