ACCESSION: MSBNK-UFZ-UF406103
RECORD_TITLE: Prothioconazole-desthio; LC-ESI-ITFT; MS2; CE: 35; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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$SPLASH: splash10-004r-0910000000-c80a032f3d640e822e8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0151 C7H6Cl+ 1 125.0153 -1.34
  139.0313 C8H8Cl+ 1 139.0309 2.53
  151.0307 C9H8Cl+ 1 151.0309 -1.52
  153.0697 C12H9+ 1 153.0699 -1.23
  154.0776 C12H10+ 1 154.0777 -0.77
  158.9758 C7H5Cl2+ 1 158.9763 -2.89
  163.0313 C10H8Cl+ 1 163.0309 2.25
  177.046 C11H10Cl+ 1 177.0466 -3.4
  179.0624 C11H12Cl+ 1 179.0622 1.01
  189.0464 C12H10Cl+ 1 189.0466 -0.86
  196.9919 C10H7Cl2+ 1 196.9919 -0.3
  207.0566 C12H12ClO+ 2 207.0571 -2.66
  225.0231 C12H11Cl2+ 1 225.0232 -0.77
  294.056 C14H14Cl2N3+ 1 294.0559 0.33
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  125.0151 84774.5 999
  139.0313 2549.1 30
  151.0307 5014.5 59
  153.0697 8274.4 97
  154.0776 11236.9 132
  158.9758 7677.9 90
  163.0313 2575.6 30
  177.046 3245.5 38
  179.0624 3432.6 40
  189.0464 80367.5 947
  196.9919 2898.2 34
  207.0566 3728.6 43
  225.0231 11265.7 132
  294.056 8888.7 104
//