MassBank Record: KW101402



 1-(4-chloorfenyl)-4,4-dimethyl-3-(1,2,4-tria-zool-1-ylmethyl)-3-pentanol/tebuconazool; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW101402
RECORD_TITLE: 1-(4-chloorfenyl)-4,4-dimethyl-3-(1,2,4-tria-zool-1-ylmethyl)-3-pentanol/tebuconazool; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+
DATE: 2017.03.12
AUTHORS: , Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1014

CH$NAME: 1-(4-chloorfenyl)-4,4-dimethyl-3-(1,2,4-tria-zool-1-ylmethyl)-3-pentanol/tebuconazool CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H22ClN3O CH$EXACT_MASS: 307.1451 CH$SMILES: CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2 CH$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$LINK: CAS 107534-96-3 CH$LINK: CHEBI 83779 CH$LINK: KEGG C18489 CH$LINK: PUBCHEM CID:86102 CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 77680
AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 22.159 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 308.1521 MS$FOCUSED_ION: PRECURSOR_M/Z 308.1524 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-0006-0960000000-2085db56c9513471cdb3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 108.0205 C6H4O2+ 1 108.0206 -1.03 125.0156 C7H6Cl+ 1 125.0153 3.03 139.0306 C8H8Cl+ 1 139.0309 -2.34 151.0308 C9H8Cl+ 1 151.0309 -0.54 165.046 C10H10Cl+ 1 165.0466 -3.14 183.0557 C8H10ClN3+ 2 183.0558 -0.45 290.1411 C16H21ClN3+ 1 290.1419 -2.65 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 108.0205 99944.2 74 125.0156 208086.2 155 139.0306 385513.7 287 151.0308 640596.8 478 165.046 489912.2 365 183.0557 150092 112 290.1411 1338023.1 999 //