ACCESSION: MSBNK-Keio_Univ-KO009161
RECORD_TITLE: Procaine; LC-ESI-IT; MS2; m/z: 237; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70

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

PK$SPLASH: splash10-0w29-0900000000-050d794abd6d3a7e685d
PK$ANNOTATION: m/z struct. num formula mass
  100.1 1 1 C6H14N 100.11262
  120.0 1 1 C7H6NO 120.04494
  164.1 1 1 C9H10NO2 164.07115
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  70.2 1521.83 1
  72.2 116834.98 27
  92.1 9728.45 2
  98.1 4047.54 1
  99.4 919.87 1
  100.1 4401451.49 999
  101.1 14955.20 3
  101.7 202.06 1
  104.0 1470.41 1
  110.0 3458.46 1
  111.0 724.51 1
  116.1 2445.53 1
  118.1 2639.58 1
  120.0 723490.32 164
  121.2 2356.01 1
  123.6 278.55 1
  138.6 358.95 1
  164.1 2720138.05 617
  165.0 8127.65 2
  170.9 342.28 1
  201.2 164.45 1
  237.2 9626.86 2
//