MassBank Record: KW101403



 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=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW101403
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=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 CH$LINK: COMPTOX DTXSID9032113
AC$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 II 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-0960000000-8cc4a08eb81977c9ed0a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 125.015 C7H6Cl+ 1 125.0153 -2.41 128.9608 C4ClNO2+ 1 128.9612 -3.04 139.0306 C8H8Cl+ 1 139.0309 -2.12 151.0307 C9H8Cl+ 1 151.0309 -1.45 165.0462 C10H10Cl+ 1 165.0466 -2.13 179.0618 C11H12Cl+ 1 179.0622 -2.44 181.0779 C11H14Cl+ 1 181.0779 -0.02 196.1687 C12H22NO+ 1 196.1696 -4.46 202.0733 C8H13ClN3O+ 1 202.0742 -4.19 202.0779 C16H10+ 1 202.0777 1.19 262.0989 C15H17ClNO+ 1 262.0993 -1.68 267.0221 C16H8ClO2+ 1 267.0207 4.98 290.1409 C16H21ClN3+ 1 290.1419 -3.18 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 125.015 166299.3 152 128.9608 56824.3 51 139.0306 266629.2 243 151.0307 589641.4 539 165.0462 425351 388 179.0618 68412.3 62 181.0779 63195.7 57 196.1687 82995.9 75 202.0733 45421.2 41 202.0779 49739.6 45 262.0989 49985.8 45 267.0221 51580.2 47 290.1409 1092720.9 999 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)