MassBank Record: UF406103



 Prothioconazole-desthio; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
PUBLICATION: 
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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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: splash10-0z30000000-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 //