ACCESSION: MSBNK-Athens_Univ-AU258202
RECORD_TITLE: Triadimenol; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.29
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.965 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$FOCUSED_ION: BASE_PEAK 459.0857
MS$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$SPLASH: splash10-002f-0950000000-324271dcdd2f02c7cb48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0113 CH6ClN3O2+ 1 127.0143 -23.49
  144.1369 C8H18NO+ 1 144.1383 -9.75
  161.0945 C9H11N3+ 4 161.0947 -1.32
  171.0351 C7H8ClN2O+ 2 171.032 18.46
  209.0703 C10H12ClN3+ 3 209.0714 -5.38
  211.0674 C10H12[37]ClN3+ 1 211.069 -7.89
  227.0826 C10H14ClN3O+ 3 227.082 2.66
  229.0802 C10H14[37]ClN3O+ 1 229.0796 2.83
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  127.0113 480 167
  144.1369 2868 999
  161.0945 312 108
  171.0351 328 114
  209.0703 748 260
  211.0674 308 107
  227.0826 1060 369
  229.0802 388 135
//