ACCESSION: MSBNK-Keio_Univ-KO008856
RECORD_TITLE: Amidopyrine; LC-ESI-IT; MS2; m/z: 232; [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 A069

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.65

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

PK$SPLASH: splash10-03di-1900000000-82e0b1220cb4b6d7a2cf
PK$ANNOTATION: m/z struct. num formula mass
  139.1 1 1 C7H11N2O 139.08714
  149.1 1 1 C8H9N2O 149.07149
  187.1 1 1 C11H11N2O 187.08714
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  65.2 279.42 1
  67.1 294.79 1
  68.2 824.89 1
  70.2 196939.89 51
  71.2 3484.60 1
  72.2 150680.85 39
  77.1 2324.65 1
  80.2 2622.56 1
  82.1 41032.42 11
  83.1 5449.12 1
  84.2 111091.29 29
  85.1 7515.61 2
  87.2 117085.20 31
  91.2 1444.87 1
  94.2 2184.85 1
  95.1 1652.63 1
  96.1 1877.45 1
  97.1 404228.09 105
  98.1 615078.58 160
  99.1 133425.25 35
  100.1 65215.97 17
  101.2 279.51 1
  102.6 659.24 1
  104.0 1988.10 1
  106.1 38519.70 10
  109.0 748.72 1
  110.1 4208.09 1
  111.1 2245108.77 586
  112.1 15545.86 4
  113.1 3830590.32 999
  114.0 2094.61 1
  114.9 812.72 1
  117.0 562.71 1
  118.1 54362.35 14
  119.1 3673.62 1
  121.2 948.35 1
  126.3 1271.01 1
  127.1 42383.58 11
  129.2 1952.43 1
  130.0 4369.36 1
  132.1 8681.20 2
  133.1 6809.50 2
  134.1 489.05 1
  138.4 6250.96 2
  139.1 654702.14 171
  141.9 1699.82 1
  144.0 14704.50 4
  145.1 8125.52 2
  146.0 224490.56 59
  147.1 83836.64 22
  148.1 3410.51 1
  149.1 274082.70 71
  158.0 38799.12 10
  159.1 466963.63 122
  160.0 7505.79 2
  161.1 40381.32 11
  162.1 440.98 1
  163.0 1232.87 1
  170.1 3021.65 1
  172.1 3363.83 1
  173.1 13342.50 3
  175.1 209130.71 55
  177.1 43494.87 11
  177.9 1135.58 1
  184.9 423.40 1
  187.1 1467243.68 383
  188.1 298330.54 78
  189.1 37520.37 10
  190.1 258.71 1
  198.9 271.90 1
  200.1 1448.13 1
  201.1 44038.68 11
  202.2 558.40 1
  203.1 1661.87 1
  204.1 96835.71 25
  209.9 138.81 1
  212.1 448.42 1
  214.1 11452.31 3
  215.1 264.61 1
  216.1 10783.03 3
  217.1 56808.70 15
  217.9 515.03 1
  218.9 144.55 1
  230.1 9487.55 2
  231.1 9397.86 2
  232.1 26166.45 7
//