ACCESSION: MSBNK-Keio_Univ-KO008858
RECORD_TITLE: Amidopyrine; LC-ESI-IT; MS3; m/z: 232/113; [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 A069
COMMENT: [MS2] KO008856

CH$NAME: Aminopyrine
CH$NAME: 4-Dimethylaminoantipyrine
CH$NAME: Amidopyrine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₇N₃O
CH$EXACT_MASS: 231.13716
CH$SMILES: CN(C)C(=C(C)1)C(=O)N(c(c2)cccc2)N(C)1
CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
CH$LINK: CAS 58-15-1
CH$LINK: KEGG C07539
CH$LINK: PUBCHEM 9742
CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7020504

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 0.65/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 232/113
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0002-9000000000-3e89a17346e05f55ec09
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  55.2 24.83 1
  56.2 6611.34 127
  57.2 206.01 4
  58.2 4544.03 88
  59.2 63.83 1
  64.4 6.13 1
  65.2 5.44 1
  67.2 8.31 1
  68.2 136.70 3
  70.2 3394.46 65
  71.2 1542.09 30
  72.2 18237.29 351
  73.2 441.03 8
  80.4 30.09 1
  82.1 2882.47 56
  83.2 129.14 2
  84.2 7435.78 143
  85.1 154.22 3
  86.1 5.74 1
  88.3 56.00 1
  89.9 6.35 1
  96.1 367.33 7
  97.1 4210.84 81
  98.1 51858.49 999
  99.1 1127.64 22
  100.6 14.09 1
  101.4 4.39 1
  102.2 49.09 1
  103.7 18.30 1
  106.1 12.44 1
  111.1 930.92 18
  112.1 252.71 5
  113.1 91.05 2
  114.1 20.44 1
  144.1 11.87 1
//