ACCESSION: MSBNK-Keio_Univ-KO009260
RECORD_TITLE: Triadimefon; LC-ESI-IT; MS3; m/z: 294/115; [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 0.80/0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 294/115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000i-9000000000-2535bef9578c2708d436
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  57.2 9.92 2
  61.1 4.08 1
  67.1 10.54 2
  68.3 2.23 1
  69.2 2194.74 370
  70.3 99.53 17
  71.2 1904.16 321
  72.1 73.07 12
  73.2 252.82 43
  74.1 1.38 1
  77.1 7.15 1
  87.1 5929.52 999
  88.1 247.59 42
  89.1 9.62 2
  90.1 2.23 1
  91.0 6.46 1
  91.7 4.46 1
  96.2 13.00 2
  97.1 373.28 63
  98.1 17.08 3
  100.8 3.77 1
  104.6 2.08 1
  114.1 2.46 1
  115.1 56.69 10
  116.1 5.77 1
  118.9 3.46 1
  135.2 1.92 1
  137.0 1.54 1
  148.9 1.92 1
  156.9 1.08 1
  159.0 5.54 1
  161.2 2.46 1
  167.2 0.92 1
  187.1 8.23 1
  189.0 2.08 1
  213.1 1.92 1
  215.1 5.61 1
  224.4 1.46 1
  229.0 17.92 3
  306.2 0.77 1
//