ACCESSION: MSBNK-Keio_Univ-KO001967
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

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

PK$SPLASH: splash10-014i-9000000000-14e36e9d48ac30856c18
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  35.300 282178.5 2
  40.700 19802.0 1
  42.200 99010.0 1
  58.000 59406.0 1
  65.900 282178.5 2
  67.500 2554458.0 19
  68.000 134782313.0 999
  74.300 103960.5 1
  79.400 29703.0 1
  87.100 118812.0 1
  89.500 19802.0 1
  91.000 178218.0 1
  95.100 1450496.5 11
  96.100 74257.5 1
  101.200 326733.0 2
  111.200 475248.0 4
  124.800 138614.0 1
  126.200 465347.0 3
  127.100 10143574.5 75
  130.800 44554.5 1
  134.000 69307.0 1
  136.000 14851.5 1
  145.200 14851.5 1
  152.300 1732675.0 13
  154.100 54455.5 1
  178.200 69307.0 1
  211.400 148515.0 1
//