MassBank Record: KW101404



 1-(4-chloorfenyl)-4,4-dimethyl-3-(1,2,4-tria-zool-1-ylmethyl)-3-pentanol/tebuconazool; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW101404
RECORD_TITLE: 1-(4-chloorfenyl)-4,4-dimethyl-3-(1,2,4-tria-zool-1-ylmethyl)-3-pentanol/tebuconazool; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 eV FT-MS AC$MASS_SPECTROMETRY: RESOLUTION 30000 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$SPLASH: splash10-0f6x-0940000000-aa112aa75f193fcd54de PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 98.1165 CH14N4O+ 1 98.1162 2.94 125.0149 C7H6Cl+ 1 125.0153 -2.89 139.0306 C8H8Cl+ 1 139.0309 -2.23 148.0385 C3H7ClN5+ 2 148.0384 0.43 151.0307 C9H8Cl+ 1 151.0309 -1.55 165.0463 C10H10Cl+ 1 165.0466 -1.57 177.0446 C12H5N2+ 1 177.0447 -0.78 179.0619 C11H12Cl+ 1 179.0622 -1.93 181.0776 C11H14Cl+ 1 181.0779 -1.62 196.1695 C12H22NO+ 1 196.1696 -0.49 290.1411 C16H21ClN3+ 1 290.1419 -2.65 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 98.1165 50910.9 54 125.0149 192276 204 139.0306 171945.4 182 148.0385 50635.5 53 151.0307 634877 673 165.0463 433634.7 460 177.0446 50171.5 53 179.0619 117109.5 124 181.0776 78878.5 83 196.1695 77824.1 82 290.1411 941485 999 //