ACCESSION: MSBNK-KWR-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
//