ACCESSION: MSBNK-UFZ-UF406102
RECORD_TITLE: Prothioconazole-desthio; LC-ESI-ITFT; MS2; CE: 80; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-00b9-4900000000-9b822de42578b5ce2b4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0398 C2H4N3+ 1 70.04 -2.6
  116.0619 C9H8+ 1 116.0621 -1.18
  125.0151 C7H6Cl+ 1 125.0153 -0.97
  139.0306 C8H8Cl+ 1 139.0309 -1.86
  142.0776 C11H10+ 1 142.0777 -0.68
  151.031 C9H8Cl+ 1 151.0309 0.4
  153.0699 C12H9+ 1 153.0699 -0.04
  154.0775 C12H10+ 1 154.0777 -1.57
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  70.0398 143176.1 542
  116.0619 8192.5 31
  125.0151 263800.2 999
  139.0306 4298.2 16
  142.0776 8874.4 33
  151.031 1596.1 6
  153.0699 10574 40
  154.0775 9611.5 36
//