ACCESSION: MSBNK-Keio_Univ-KO001966
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

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

PK$SPLASH: splash10-014i-9000000000-c3d25499a5cea0ff22e1
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  35.000 89109.0 1
  41.800 44554.5 1
  42.200 69307.0 1
  58.100 34653.5 1
  58.400 54455.5 1
  66.200 158416.0 1
  67.500 4237628.0 25
  68.000 166490265.5 999
  74.100 222772.5 1
  80.000 34653.5 1
  82.900 9901.0 1
  87.400 193069.5 1
  94.700 79208.0 1
  95.100 504951.0 3
  96.100 44554.5 1
  101.000 183168.5 1
  110.900 1460397.5 9
  124.300 69307.0 1
  126.100 89109.0 1
  127.000 11663378.0 70
  131.200 336634.0 2
  134.300 59406.0 1
  144.700 14851.5 1
  145.900 44554.5 1
  152.100 4599014.5 28
  153.300 153465.5 1
  163.800 14851.5 1
  178.300 292079.5 2
  210.500 29703.0 1
  211.400 514852.0 3
  247.500 69307.0 1
//