MassBank Record: KO001966

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Triadimefon; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: 293.0931
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: COMPTOX DTXSID3023897
CH$LINK: INCHIKEY WURBVZBTWMNKQT-UHFFFAOYSA-N
CH$LINK: KEGG C11156
CH$LINK: NIKKAJI J1.896A
CH$LINK: PUBCHEM SID:13338

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.
  35.0 89109.0 1.0
  41.8 44554.5 1.0
  42.2 69307.0 1.0
  58.1 34653.5 1.0
  58.4 54455.5 1.0
  66.2 158416.0 1.0
  67.5 4237630.0 25.0
  68.0 1.6649E8 999.0
  74.1 222772.0 1.0
  80.0 34653.5 1.0
  82.9 9901.0 1.0
  87.4 193070.0 1.0
  94.7 79208.0 1.0
  95.1 504951.0 3.0
  96.1 44554.5 1.0
  101.0 183168.0 1.0
  110.9 1460400.0 9.0
  124.3 69307.0 1.0
  126.1 89109.0 1.0
  127.0 1.16634E7 70.0
  131.2 336634.0 2.0
  134.3 59406.0 1.0
  144.7 14851.5 1.0
  145.9 44554.5 1.0
  152.1 4599010.0 28.0
  153.3 153466.0 1.0
  163.8 14851.5 1.0
  178.3 292080.0 2.0
  210.5 29703.0 1.0
  211.4 514852.0 3.0
  247.5 69307.0 1.0
//