ACCESSION: MSBNK-Keio_Univ-KO009259
RECORD_TITLE: Triadimefon; LC-ESI-IT; MS3; m/z: 294/197; [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 T112
COMMENT: [MS2] KO009258

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80/0.65

MS$FOCUSED_ION: PRECURSOR_M/Z 294/197
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-014i-9500000000-279e1e93fcade0894891
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  57.2 664.37 4
  60.1 68.05 1
  65.1 75.49 1
  67.2 2589.22 16
  68.0 82.69 1
  69.2 162953.69 999
  70.2 5327.05 33
  74.2 56.41 1
  75.1 130.42 1
  77.2 129.21 1
  84.0 70.00 1
  85.1 2807.93 17
  86.2 92.81 1
  88.0 96.94 1
  89.2 37.36 1
  90.1 17.88 1
  91.1 104.21 1
  93.1 254.79 2
  94.2 21.88 1
  99.0 66.53 1
  103.0 1456.47 9
  104.0 11.08 1
  105.0 51.97 1
  107.1 204.00 1
  111.1 136.86 1
  113.0 205.64 1
  114.0 449.51 3
  115.1 145.09 1
  119.2 145.13 1
  121.2 376.92 2
  125.0 56.25 1
  127.0 404.13 2
  129.0 21471.03 132
  130.0 539.32 3
  131.3 22.08 1
  133.1 307.30 2
  134.1 34.64 1
  136.0 18.60 1
  141.0 33329.46 204
  142.1 233.98 1
  143.1 14.20 1
  143.9 74.54 1
  150.9 51.93 1
  153.1 38.36 1
  154.1 11.88 1
  155.0 27847.10 171
  156.0 662.20 4
  161.0 2795.59 17
  162.0 259.79 2
  171.2 263.91 2
  174.1 56.49 1
  175.1 35.69 1
  179.0 356.81 2
  179.9 16.68 1
  187.2 58.45 1
  188.2 80.33 1
  190.1 26.96 1
  197.1 272.84 2
  198.1 6340.88 39
  213.3 75.41 1
  219.3 21.52 1
  226.2 82.36 1
  259.1 78.09 1
  265.2 64.97 1
  278.0 25.72 1
  279.3 54.68 1
  284.2 9.96 1
  311.4 47.41 1
  317.4 10.64 1
  329.4 39.09 1
  338.5 19.00 1
//