MassBank Record: UF404304



 Tebuconazol; 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: UF404304
RECORD_TITLE: Tebuconazol; 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
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4043

CH$NAME: Tebuconazol CH$NAME: Tebuconazole CH$NAME: 1-(4-Chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H22ClN3O CH$EXACT_MASS: 307.1451 CH$SMILES: CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 CH$LINK: CAS 84808-29-7 CH$LINK: CHEBI 83779 CH$LINK: KEGG C18489 CH$LINK: PUBCHEM CID:86102 CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 77680
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$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 25.941 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1327 MS$FOCUSED_ION: PRECURSOR_M/Z 308.1524 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$SPLASH: splash10-0zg0000000-2397d55e49727b6cc15f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 125.0151 C7H6Cl+ 1 125.0153 -1.58 139.0308 C8H8Cl+ 1 139.0309 -0.76 151.0307 C9H8Cl+ 1 151.0309 -1.62 165.0465 C10H10Cl+ 1 165.0466 -0.34 179.0621 C11H12Cl+ 1 179.0622 -0.44 181.0775 C11H14Cl+ 1 181.0779 -1.84 201.9822 C11H3ClO2+ 1 201.9816 2.76 244.0286 C14H9ClO2+ 1 244.0286 0.09 290.1417 C16H21ClN3+ 1 290.1419 -0.39 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 125.0151 29925.9 277 139.0308 50496.9 467 151.0307 107923.2 999 165.0465 91130.3 843 179.0621 13333.2 123 181.0775 19387.1 179 201.9822 15730.2 145 244.0286 37197.4 344 290.1417 96725.3 895 //