ACCESSION: MSBNK-Keio_Univ-KO004229
RECORD_TITLE: Triadimefon; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 294
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-9400000000-970063b8d09e1c9f9701
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  41.000 5118817.0 63
  42.000 44554.5 1
  43.200 277228.0 3
  55.000 1039605.0 13
  57.200 32490131.5 400
  59.000 69307.0 1
  62.900 44554.5 1
  65.100 64356.5 1
  67.100 1450496.5 18
  69.100 81099091.0 999
  70.000 10519812.5 130
  70.900 44554.5 1
  72.800 34653.5 1
  75.000 207921.0 3
  76.100 1762378.0 22
  77.100 1430694.5 18
  78.900 24752.5 1
  82.000 89109.0 1
  83.400 623763.0 8
  84.400 69307.0 1
  85.200 158416.0 2
  86.300 54455.5 1
  87.400 79208.0 1
  89.000 64356.5 1
  91.000 792080.0 10
  93.000 1277229.0 16
  94.200 514852.0 6
  95.000 158416.0 2
  97.200 24752.5 1
  99.000 4415846.0 54
  101.200 24752.5 1
  102.800 747525.5 9
  105.000 356436.0 4
  106.900 341584.5 4
  109.200 89109.0 1
  110.000 564357.0 7
  111.100 3712875.0 46
  113.000 4980203.0 61
  114.900 94059.5 1
  117.500 49505.0 1
  119.200 430693.5 5
  119.900 366337.0 5
  121.200 227723.0 3
  125.300 257426.0 3
  127.100 14782193.0 182
  128.100 94059.5 1
  129.000 12851498.0 158
  132.100 54455.5 1
  133.200 311881.5 4
  135.400 34653.5 1
  137.200 69307.0 1
  138.100 84158.5 1
  139.300 198020.0 2
  141.000 16707937.5 206
  142.900 103960.5 1
  144.300 202970.5 3
  146.000 193069.5 2
  146.900 301980.5 4
  151.300 34653.5 1
  153.000 118812.0 1
  155.200 5910897.0 73
  161.400 707921.5 9
  162.100 128713.0 2
  169.200 44554.5 1
  171.200 103960.5 1
  175.100 252475.5 3
  179.100 89109.0 1
  190.200 430693.5 5
  195.500 14851.5 1
  197.300 1495051.0 18
//