ACCESSION: MSBNK-Keio_Univ-KO001964
RECORD_TITLE: Triadimefon; LC-ESI-QQ; MS2; CE:20 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 292
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-9010000000-92e2e56d1e58fbacb8d7
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  59.300 59406.0 1
  66.900 34653.5 1
  67.500 3866340.5 35
  68.000 109673377.0 999
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  92.800 14851.5 1
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  96.800 19802.0 1
  111.300 693070.0 6
  119.400 9901.0 1
  126.700 1618813.5 15
  130.800 1990101.0 18
  152.200 2668319.5 24
  164.000 133663.5 1
  166.800 29703.0 1
  178.200 381188.5 3
  180.300 94059.5 1
  181.200 1500001.5 14
  187.500 44554.5 1
  188.500 128713.0 1
  190.000 34653.5 1
  211.000 54455.5 1
  223.000 64356.5 1
  234.100 222772.5 2
  235.000 12257438.0 112
  247.200 178218.0 2
  248.200 14851.5 1
  256.100 19802.0 1
  258.200 24752.5 1
  265.100 79208.0 1
  292.200 6613868.0 60
//