MassBank Record: UF406101



 Prothioconazole-desthio; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF406101
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$LINK: CHEMSPIDER 106612
AC$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 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: splash10-00fr-7900000000-c470a81cfc53b24afe50 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0398 C2H4N3+ 1 70.04 -2.6 116.062 C9H8+ 1 116.0621 -0.06 125.0151 C7H6Cl+ 1 125.0153 -1.09 139.0308 C8H8Cl+ 1 139.0309 -0.43 142.0778 C11H10+ 1 142.0777 0.6 151.0309 C9H8Cl+ 1 151.0309 0.1 153.07 C12H9+ 1 153.0699 0.56 154.0777 C12H10+ 1 154.0777 -0.28 177.0463 C11H10Cl+ 1 177.0466 -1.34 189.0461 C12H10Cl+ 1 189.0466 -2.63 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 70.0398 186663.2 999 116.062 1976 10 125.0151 181660.9 972 139.0308 13098.5 70 142.0778 4762.3 25 151.0309 11247.3 60 153.07 5696.3 30 154.0777 10131.8 54 177.0463 3248.4 17 189.0461 6903.8 36 //