ACCESSION: MSBNK-Keio_Univ-KO003918
RECORD_TITLE: Procaine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0udi-0910000000-279febfbe258e2ce2807
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  34.800 14851.5 1
  56.900 64356.5 1
  58.100 39604.0 1
  68.700 24752.5 1
  72.200 396040.0 6
  83.100 287129.0 4
  85.500 14851.5 1
  87.900 39604.0 1
  91.900 39604.0 1
  95.100 19802.0 1
  98.600 64356.5 1
  100.100 71143635.5 999
  101.100 44554.5 1
  104.300 14851.5 1
  107.200 29703.0 1
  110.900 44554.5 1
  111.900 39604.0 1
  112.500 44554.5 1
  115.300 415842.0 6
  118.300 188119.0 3
  120.200 30123792.5 423
  120.900 64356.5 1
  123.200 173267.5 2
  126.700 34653.5 1
  129.300 34653.5 1
  132.900 34653.5 1
  139.100 128713.0 2
  143.700 94059.5 1
  144.100 524753.0 7
  145.300 123762.5 2
  145.500 19802.0 1
  154.900 19802.0 1
  159.200 29703.0 1
  160.500 49505.0 1
  161.000 74257.5 1
  164.300 24747549.5 348
  175.000 74257.5 1
  177.200 24752.5 1
  181.300 39604.0 1
  187.900 29703.0 1
  190.900 24752.5 1
  205.600 69307.0 1
  219.400 89109.0 1
  220.100 103960.5 1
  220.500 168317.0 2
  237.200 16257442.0 228
//