ACCESSION: MSBNK-Athens_Univ-AU257805
RECORD_TITLE: Tebuconazole; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2578

CH$NAME: Tebuconazole
CH$NAME: 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₂ClN₃O
CH$EXACT_MASS: 307.1451400
CH$SMILES: CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1
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 84808-29-7
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.902 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 308.1524
MS$FOCUSED_ION: PRECURSOR_M/Z 308.1524
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-004i-0900000000-c28aae0da409ce8d015a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0536 C9H7+ 2 115.0542 -5.8
  116.061 C9H8+ 2 116.0621 -9.23
  117.0636 C8[13]CH8+ 1 117.066 -19.84
  125.0144 C7H6Cl+ 2 125.0153 -6.87
  126.0177 C6[13]CH6Cl+ 1 126.0192 -11.47
  127.0114 C7H6[37]Cl+ 1 127.0129 -11.77
  128.0147 C5H5ClN2+ 2 128.0136 9.08
  128.0612 C10H8+ 2 128.0621 -6.81
  129.0685 C10H9+ 2 129.0699 -10.99
  130.0765 C10H10+ 2 130.0777 -9.05
  131.0797 C9[13]CH10+ 1 131.0816 -14.28
  137.0136 C9HN2+ 2 137.0134 1.06
  139.0298 C8H8Cl+ 2 139.0309 -7.74
  140.0328 C7[13]CH8Cl+ 1 140.0348 -14.11
  141.0276 C8H8[37]Cl+ 1 141.0285 -6.08
  143.0846 C11H11+ 2 143.0855 -6.14
  144.0933 C11H12+ 2 144.0934 -0.31
  149.0132 C10HN2+ 2 149.0134 -1.53
  150.0227 C9H7Cl+ 2 150.0231 -2.48
  151.0297 C9H8Cl+ 2 151.0309 -7.71
  152.0331 C8[13]CH8Cl+ 1 152.0348 -11.45
  153.0267 C9H8[37]Cl+ 1 153.0285 -11.69
  155.0599 C10H7N2+ 2 155.0604 -2.98
  165.0455 C10H10Cl+ 2 165.0466 -6.56
  167.0431 C10H10[37]Cl+ 1 167.0442 -6.5
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  115.0536 18968 222
  116.061 12320 144
  117.0636 1168 13
  125.0144 85272 999
  126.0177 7112 83
  127.0114 28200 330
  128.0147 1368 16
  128.0612 3168 37
  129.0685 6512 76
  130.0765 7000 82
  131.0797 1056 12
  137.0136 1500 17
  139.0298 3596 42
  140.0328 508 5
  141.0276 1096 12
  143.0846 720 8
  144.0933 1244 14
  149.0132 1184 13
  150.0227 656 7
  151.0297 9016 105
  152.0331 840 9
  153.0267 2912 34
  155.0599 672 7
  165.0455 2020 23
  167.0431 568 6
//