ACCESSION: MSBNK-Keio_Univ-KO009258
RECORD_TITLE: Triadimefon; LC-ESI-IT; MS2; m/z: 294; [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 T112

CH$NAME: Triadimefon
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₆ClN₃O₂
CH$EXACT_MASS: 293.09310
CH$SMILES: Clc(c2)ccc(c2)OC(n(c1)ncn1)C(=O)C(C)(C)C
CH$IUPAC: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3
CH$LINK: CAS 43121-43-3
CH$LINK: KEGG C11156
CH$LINK: NIKKAJI J1.896A
CH$LINK: PUBCHEM SID:13338
CH$LINK: INCHIKEY WURBVZBTWMNKQT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3023897

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$FOCUSED_ION: PRECURSOR_M/Z 294
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0002-0900000000-6194a72883bdbedc6325
PK$ANNOTATION: m/z struct. num formula mass
  129.0 1 1 C6H6ClO 129.01072
  225.1 1 1 C12H14ClO2 225.06823
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  57.2 5593.66 2
  70.2 826.93 1
  71.2 1079.33 1
  82.1 2209.85 1
  83.1 3369.12 1
  85.1 6518.12 2
  87.1 33088.48 10
  88.2 576.60 1
  89.6 183.88 1
  91.2 2068.05 1
  93.2 1707.90 1
  94.1 3410.06 1
  97.1 1901.87 1
  101.0 580.07 1
  103.1 9949.04 3
  105.2 1006.13 1
  107.1 1264.56 1
  110.0 4203.70 1
  111.1 5042.01 2
  113.1 6857.47 2
  114.1 18177.74 5
  115.1 1552811.66 468
  116.1 1436.60 1
  117.0 4151.34 1
  119.0 668.40 1
  120.1 3072.27 1
  121.0 2344.24 1
  124.1 711.52 1
  125.1 2943.25 1
  127.0 6987.69 2
  129.0 234940.43 71
  130.1 873.42 1
  131.1 1664.48 1
  132.9 8525.23 3
  133.6 327.80 1
  135.1 217.73 1
  137.0 1768.78 1
  137.6 1087.73 1
  140.3 165.24 1
  141.0 256587.19 77
  142.0 1689.11 1
  143.1 538.27 1
  143.8 1061.50 1
  146.1 106.32 1
  149.0 1826.62 1
  153.1 633.24 1
  155.0 135453.05 41
  157.0 819.58 1
  157.8 1245.58 1
  161.1 22176.81 7
  162.9 2153.30 1
  166.1 262.79 1
  167.1 39225.17 12
  169.0 24097.00 7
  171.3 1228.29 1
  179.0 5625.11 2
  181.1 5503.73 2
  183.1 1979.03 1
  184.0 523.11 1
  185.1 745.10 1
  186.3 510.59 1
  187.1 539.87 1
  188.8 210.12 1
  190.1 7231.89 2
  193.0 481.43 1
  194.1 1083.66 1
  195.1 1168.51 1
  196.2 3914.03 1
  197.1 3313927.64 999
  198.1 9972.24 3
  205.1 2075.45 1
  207.1 7129.45 2
  210.1 2407.47 1
  213.2 483.07 1
  220.1 988.44 1
  221.9 266.33 1
  223.4 1579.02 1
  224.2 2200.85 1
  225.1 259109.99 78
  226.0 1003.54 1
  227.1 572.82 1
  238.0 6571.20 2
  243.2 435.49 1
  251.1 841.02 1
  262.1 996.87 1
  266.0 872.86 1
  276.1 121.70 1
  276.8 2946.39 1
  293.3 1038.68 1
  294.1 17975.50 5
  331.4 101.91 1
  338.6 571.51 1
//