ACCESSION: MSBNK-Keio_Univ-KO008908
RECORD_TITLE: Cyprodinil; LC-ESI-IT; MS2; m/z: 226; [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 C172

CH$NAME: Cyprodinil
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₅N₃
CH$EXACT_MASS: 225.12660
CH$SMILES: Cc(n2)cc(nc2Nc(c3)cccc3)C(C1)C1
CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
CH$LINK: CAS 121552-61-2
CH$LINK: KEGG C10914
CH$LINK: PUBCHEM 13097
CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1032359

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 0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 226
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-08gi-1930000000-5807adcaa57cf7c28092
PK$ANNOTATION: m/z struct. num formula mass
  133.1 1 1 C8H9N2 133.07657
  198.1 1 1 C12H12N3 198.10312
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
  65.2 126.75 14
  66.2 60.90 7
  67.2 121.95 13
  68.2 42.70 5
  69.2 47.75 5
  70.1 20.50 2
  71.2 4.70 1
  72.2 8.00 1
  73.0 1.70 1
  74.2 10.55 1
  75.0 2.70 1
  76.2 1.90 1
  77.1 200.90 22
  78.1 119.40 13
  79.1 282.59 31
  80.1 481.49 53
  81.2 195.70 21
  82.1 342.94 38
  83.2 64.10 7
  84.2 115.15 13
  85.2 23.05 3
  86.2 16.50 2
  88.2 23.60 3
  89.1 71.80 8
  90.1 31.65 3
  91.1 1013.08 111
  92.1 756.33 83
  93.1 1923.98 211
  94.1 443.34 49
  95.1 154.70 17
  96.1 35.25 4
  97.1 56.90 6
  98.2 6.50 1
  99.2 1.90 1
  100.1 3.30 1
  103.2 28.85 3
  104.1 113.70 12
  105.1 62.55 7
  106.1 1864.71 205
  107.1 370.85 41
  108.1 6223.40 683
  109.1 1727.87 190
  110.1 334.70 37
  111.1 60.00 7
  112.1 15.70 2
  115.1 97.95 11
  116.1 378.94 42
  117.1 452.44 50
  118.1 2597.80 285
  119.1 2343.61 257
  120.1 386.79 42
  121.1 65.45 7
  122.1 7.35 1
  123.1 1519.37 167
  124.1 581.84 64
  125.1 133.75 15
  126.0 0.75 1
  127.1 25.55 3
  128.1 27.95 3
  129.1 44.70 5
  130.1 177.95 20
  131.1 435.64 48
  132.1 626.04 69
  133.1 6094.61 669
  134.1 1147.63 126
  135.1 206.70 23
  136.0 12.25 1
  137.0 1.55 1
  138.1 6.05 1
  139.1 30.90 3
  140.2 57.65 6
  141.0 42.25 5
  142.1 232.85 26
  143.1 786.74 86
  144.1 5645.71 620
  145.1 1557.72 171
  146.1 242.29 27
  147.1 98.85 11
  148.0 102.70 11
  149.1 150.60 17
  150.1 41.80 5
  151.1 389.34 43
  152.1 37.30 4
  153.1 16.90 2
  154.0 69.05 8
  155.0 70.80 8
  156.1 189.55 21
  157.1 187.30 21
  158.1 581.79 64
  159.1 2336.06 256
  160.1 496.74 55
  161.1 61.85 7
  162.2 17.35 2
  163.1 5.85 1
  165.1 67.95 7
  166.1 80.75 9
  167.1 421.74 46
  168.1 1381.78 152
  169.1 734.24 81
  170.1 266.60 29
  171.1 228.95 25
  172.1 81.55 9
  173.1 54.55 6
  174.1 9.30 1
  175.1 37.70 4
  176.1 1.10 1
  177.1 2.55 1
  180.1 60.85 7
  181.1 214.65 24
  182.1 554.94 61
  183.1 753.29 83
  184.1 2195.57 241
  185.1 5928.36 651
  186.1 1112.33 122
  187.0 120.00 13
  189.0 29.70 3
  190.0 7.05 1
  191.1 87.85 10
  192.1 286.15 31
  193.1 181.60 20
  194.1 611.44 67
  195.1 366.75 40
  196.1 382.09 42
  197.1 1035.33 114
  198.1 1764.12 194
  199.1 601.99 66
  200.1 196.90 22
  201.1 84.00 9
  206.0 22.25 2
  207.1 237.34 26
  208.1 376.79 41
  209.1 3570.49 392
  210.1 9099.31 999
  211.1 5724.70 629
  212.1 752.04 83
  213.1 20.60 2
  214.1 2.65 1
  215.1 10.70 1
  217.3 9.65 1
  219.4 5.65 1
  220.3 2.65 1
  225.2 3.75 1
  226.1 281.29 31
  227.2 35.45 4
  228.1 26.45 3
  229.3 0.75 1
  230.2 1.35 1
  231.2 2728.00 300
  232.2 472.49 52
  233.1 188.95 21
  234.1 239.60 26
  235.2 185.90 20
  236.1 74.10 8
  237.2 41.55 5
  238.0 15.50 2
  239.0 4.85 1
  240.1 120.40 13
  241.1 20.75 2
  242.2 10.10 1
  243.2 12.90 1
  244.1 24.30 3
  245.2 9.10 1
  246.1 10.95 1
  247.2 1.15 1
  249.9 2.75 1
  250.8 1.60 1
  253.2 28.70 3
  254.3 5.30 1
  264.2 0.75 1
  279.1 1.40 1
//