ACCESSION: MSBNK-Athens_Univ-AU258206
RECORD_TITLE: Triadimenol; LC-ESI-QTOF; MS2; CE: Ramp 21.5-32.2 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2582

CH$NAME: Triadimenol
CH$NAME: 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₈ClN₃O₂
CH$EXACT_MASS: 295.1087545
CH$SMILES: CC(C)(C)C(O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1
CH$IUPAC: InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3
CH$LINK: CAS 89497-63-2
CH$LINK: CHEBI 9666
CH$LINK: KEGG C11127
CH$LINK: PUBCHEM CID:41368
CH$LINK: INCHIKEY BAZVSMNPJJMILC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 37749
CH$LINK: COMPTOX DTXSID0032493

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.5-32.2 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.934 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 102.1285
MS$FOCUSED_ION: PRECURSOR_M/Z 296.116
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-9100000000-dbd16216e21a9cd78ba3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0703 C4H9+ 1 57.0699 6.65
  70.0395 C2H4N3+ 1 70.04 -6.36
  71.0365 C2H4N2[15]N+ 1 71.0376 -14.46
  71.0433 C[13]CH4N3+ 1 71.0439 -8.72
  99.08 C6H11O+ 3 99.0804 -4.76
  141.0085 C8HN2O+ 3 141.0083 1.3
  144.1371 C8H18NO+ 1 144.1383 -8.51
  161.0942 C9H11N3+ 4 161.0947 -3.37
  165.0544 C6H12ClNO2+ 3 165.0551 -4.26
  203.104 C11H13N3O+ 3 203.1053 -6.3
  209.0708 C13H9N2O+ 3 209.0709 -0.85
  227.0822 C10H14ClN3O+ 3 227.082 0.86
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.0703 932 34
  70.0395 26804 999
  71.0365 468 17
  71.0433 596 22
  99.08 1264 47
  141.0085 396 14
  144.1371 2680 99
  161.0942 640 23
  165.0544 412 15
  203.104 340 12
  209.0708 420 15
  227.0822 668 24
//