ACCESSION: MSBNK-Athens_Univ-AU258102
RECORD_TITLE: Prothioconazole-desthio; 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 2581

CH$NAME: Prothioconazole-desthio
CH$NAME: 2-(1-Chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol
CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₅Cl₂N₃O
CH$EXACT_MASS: 311.0592175
CH$SMILES: OC(CN1C=NC=N1)(CC1=CC=CC=C1Cl)C1(Cl)CC1
CH$IUPAC: InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2
CH$LINK: CAS 120983-64-4
CH$LINK: PUBCHEM CID:119361
CH$LINK: INCHIKEY HHUQPWODPBDTLI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 106612
CH$LINK: COMPTOX DTXSID3044338

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 10.466 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$FOCUSED_ION: BASE_PEAK 312.0662
MS$FOCUSED_ION: PRECURSOR_M/Z 312.0665
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$SPLASH: splash10-03di-0109000000-030128bedd13fec9f183
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0143 C7H6Cl+ 2 125.0153 -7.82
  126.0171 C6[13]CH6Cl+ 1 126.0192 -16.31
  127.0113 C7H6[37]Cl+ 1 127.0129 -11.88
  139.0298 C9H3N2+ 3 139.0291 5.32
  151.0295 C10H3N2+ 3 151.0291 2.59
  153.0684 C12H9+ 2 153.0699 -9.83
  154.0758 C4H13ClN3O+ 2 154.0742 10.59
  177.0447 C12H5N2+ 3 177.0447 -0.25
  189.0453 C12H10Cl+ 3 189.0466 -6.74
  191.0433 C12H10[37]Cl+ 1 191.0442 -4.6
  225.022 C13H6ClN2+ 2 225.0214 2.79
  312.0662 C14H16Cl2N3O+ 1 312.0665 -0.91
  313.0691 C13[13]CH16Cl2N3O+ 1 313.0704 -4.1
  314.0634 C14H16Cl[37]ClN3O+ 1 314.0641 -2.19
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  125.0143 52276 103
  126.0171 2920 5
  127.0113 10008 19
  139.0298 4032 7
  151.0295 4812 9
  153.0684 3064 6
  154.0758 4596 9
  177.0447 3096 6
  189.0453 14120 27
  191.0433 2812 5
  225.022 3068 6
  312.0662 505708 999
  313.0691 67540 133
  314.0634 261912 517
//