ACCESSION: MSBNK-UFZ-UF406104
RECORD_TITLE: Prothioconazole-desthio; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4061

CH$NAME: Prothioconazole-desthio
CH$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$EXACT_MASS: 311.0592
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 25.640 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 316.1071
MS$FOCUSED_ION: PRECURSOR_M/Z 312.0665
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-004r-0910000000-fd6a1b43753494f987a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0152 C7H6Cl+ 1 125.0153 -0.55
  139.0306 C8H8Cl+ 1 139.0309 -1.97
  151.0308 C9H8Cl+ 1 151.0309 -0.61
  153.0699 C12H9+ 1 153.0699 -0.14
  154.0777 C12H10+ 1 154.0777 0.02
  158.9763 C7H5Cl2+ 1 158.9763 -0.11
  163.031 C10H8Cl+ 1 163.0309 0.28
  177.0462 C11H10Cl+ 1 177.0466 -2.11
  179.0621 C11H12Cl+ 1 179.0622 -0.36
  189.0465 C12H10Cl+ 1 189.0466 -0.46
  196.9919 C10H7Cl2+ 1 196.9919 0.01
  207.0577 C12H12ClO+ 2 207.0571 2.79
  225.0234 C12H11Cl2+ 1 225.0232 0.65
  294.0562 C14H14Cl2N3+ 1 294.0559 0.96
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  125.0152 75959.4 999
  139.0306 2382.5 31
  151.0308 5169.3 67
  153.0699 6121.6 80
  154.0777 7688.9 101
  158.9763 6000.6 78
  163.031 2916.1 38
  177.0462 2869.8 37
  179.0621 2121.4 27
  189.0465 73441.9 965
  196.9919 2700.9 35
  207.0577 3242.4 42
  225.0234 10891.4 143
  294.0562 8059 105
//