ACCESSION: MSBNK-KWR-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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 eV FT-MS
AC$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
//