ACCESSION: MSBNK-Athens_Univ-AU257803
RECORD_TITLE: Tebuconazole; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 10.935 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$FOCUSED_ION: BASE_PEAK 308.152
MS$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$SPLASH: splash10-0fb9-0901000000-1b6005aadd6d7528dc4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0536 C9H7+ 1 115.0542 -5.22
  116.0605 C9H8+ 2 116.0621 -13.57
  117.0631 C8[13]CH8+ 1 117.066 -24.27
  125.0142 C7H6Cl+ 2 125.0153 -8.76
  126.0175 C6[13]CH6Cl+ 1 126.0192 -13.19
  127.0109 C7H6[37]Cl+ 1 127.0129 -15.22
  128.0136 C5H5ClN2+ 2 128.0136 0.22
  128.0598 C2H11ClN3O+ 2 128.0585 9.85
  129.0687 C10H9+ 2 129.0699 -9.37
  130.0767 C10H10+ 2 130.0777 -7.83
  131.0808 C9[13]CH10+ 1 131.0816 -6.24
  137.0141 C9HN2+ 2 137.0134 4.86
  139.0291 C8H8Cl+ 2 139.0309 -13.03
  140.0322 C7[13]CH8Cl+ 1 140.0348 -18.43
  141.0262 C8H8[37]Cl+ 1 141.0285 -16.63
  143.0834 C3H14ClN3O+ 2 143.082 9.89
  144.0923 C11H12+ 2 144.0934 -7.14
  151.0292 C9H8Cl+ 2 151.0309 -11.55
  152.033 C8[13]CH8Cl+ 1 152.0348 -11.76
  153.0259 C9H8[37]Cl+ 1 153.0285 -17.05
  153.045 C10H5N2+ 2 153.0447 1.56
  154.0307 C7H7ClN2+ 2 154.0292 9.33
  155.025 C6H6ClN3+ 3 155.0245 3.4
  155.0401 C7H8ClN2+ 2 155.0371 19.89
  165.0447 C10H10Cl+ 2 165.0466 -11.36
  166.0485 C9[13]CH10Cl+ 1 166.0505 -11.97
  167.0414 C10H10[37]Cl+ 1 167.0442 -16.58
  168.0443 C11H6NO+ 2 168.0444 -0.71
  175.11 C10H13N3+ 3 175.1104 -2.17
  179.0603 C11H12Cl+ 2 179.0622 -10.77
  180.0615 C10H11ClN+ 1 180.0575 22.32
  181.0575 C11H12[37]Cl+ 1 181.0598 -12.58
  181.0775 C11H14Cl+ 2 181.0779 -2.17
  221.1094 C14H18Cl+ 2 221.1092 1.02
  308.1512 C16H23ClN3O+ 1 308.1524 -4.08
  309.1537 C15[13]CH23ClN3O+ 1 309.1563 -8.42
  310.1483 C16H23[37]ClN3O+ 1 310.15 -5.68
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  115.0536 4584 95
  116.0605 3920 81
  117.0631 528 10
  125.0142 48056 999
  126.0175 5280 109
  127.0109 14792 307
  128.0136 776 16
  128.0598 328 6
  129.0687 1872 38
  130.0767 2280 47
  131.0808 300 6
  137.0141 508 10
  139.0291 8820 183
  140.0322 1164 24
  141.0262 2588 53
  143.0834 500 10
  144.0923 584 12
  151.0292 41036 853
  152.033 4252 88
  153.0259 10336 214
  153.045 580 12
  154.0307 596 12
  155.025 1008 20
  155.0401 324 6
  165.0447 11152 231
  166.0485 1612 33
  167.0414 3140 65
  168.0443 348 7
  175.11 384 7
  179.0603 3632 75
  180.0615 332 6
  181.0575 1032 21
  181.0775 492 10
  221.1094 316 6
  308.1512 16284 338
  309.1537 3052 63
  310.1483 5620 116
//