ACCESSION: MSBNK-Keio_Univ-KO004230
RECORD_TITLE: Triadimefon; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-066r-9200000000-e6e9878b0a20c88ae52a
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  41.100 7099017.0 303
  42.200 153465.5 7
  43.200 193069.5 8
  54.500 24752.5 1
  55.100 2559408.5 109
  57.300 23054478.5 984
  62.900 34653.5 1
  65.200 292079.5 12
  67.300 1009902.0 43
  69.000 23396063.0 999
  70.100 7866344.5 336
  72.900 103960.5 4
  75.100 381188.5 16
  76.100 524753.0 22
  77.200 2346537.0 100
  81.800 54455.5 2
  83.200 178218.0 8
  85.000 34653.5 1
  86.000 34653.5 1
  86.600 29703.0 1
  91.000 1544556.0 66
  93.200 1381189.5 59
  94.100 1024753.5 44
  95.000 128713.0 5
  96.000 44554.5 2
  98.300 39604.0 2
  99.000 9306940.0 397
  100.700 49505.0 2
  102.400 89109.0 4
  102.800 138614.0 6
  105.100 227723.0 10
  107.000 193069.5 8
  109.400 59406.0 3
  110.200 252475.5 11
  111.300 6079214.0 260
  113.200 2623765.0 112
  119.300 450495.5 19
  120.300 405941.0 17
  121.400 113861.5 5
  125.200 232673.5 10
  127.100 5673273.0 242
  127.900 94059.5 4
  129.100 3683172.0 157
  131.000 89109.0 4
  133.000 34653.5 1
  137.000 64356.5 3
  138.000 54455.5 2
  139.100 202970.5 9
  141.100 3331686.5 142
  143.000 59406.0 3
  145.000 29703.0 1
  146.900 168317.0 7
  155.100 866337.5 37
  175.500 262376.5 11
  178.800 9901.0 1
  190.000 19802.0 1
//