ACCESSION: MSBNK-Eawag-EQ358204
RECORD_TITLE: Uniconazole; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3582

CH$NAME: Uniconazole
CH$NAME: 1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₈ClN₃O
CH$EXACT_MASS: 291.11384
CH$SMILES: CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)O
CH$IUPAC: InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3
CH$LINK: CAS 83657-22-1
CH$LINK: PUBCHEM CID:91737
CH$LINK: INCHIKEY YNWVFADWVLCOPU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4941231

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 292.1207
MS$FOCUSED_ION: PRECURSOR_M/Z 292.1211
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-00di-9200000000-ee7b835c7fa7d573f320
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.61
  57.0699 C4H9+ 1 57.0699 0.41
  59.0492 C3H7O+ 1 59.0491 0.49
  69.0699 C5H9+ 1 69.0699 0.48
  70.04 C2H4N3+ 1 70.04 -0.34
  87.0805 C5H11O+ 1 87.0804 0.44
  91.0542 C7H7+ 1 91.0542 0.26
  93.0699 C7H9+ 1 93.0699 0.14
  97.0648 C6H9O+ 1 97.0648 0.19
  102.0464 C8H6+ 1 102.0464 -0.41
  103.0542 C8H7+ 1 103.0542 -0.06
  115.0542 C9H7+ 1 115.0542 -0.14
  125.0153 C7H6Cl+ 1 125.0153 0.45
  128.062 C10H8+ 1 128.0621 -0.09
  129.01 C6H6ClO+ 1 129.0102 -1.15
  129.0698 C10H9+ 1 129.0699 -0.67
  130.0777 C10H10+ 1 130.0777 0.29
  131.0491 C9H7O+ 2 131.0491 -0.09
  132.0568 C9H8O+ 2 132.057 -1.11
  137.0153 C8H6Cl+ 1 137.0153 0.33
  138.9946 C7H4ClO+ 1 138.9945 0.22
  139.0057 C6H4ClN2+ 2 139.0058 -0.16
  139.0309 C8H8Cl+ 1 139.0309 0.26
  141.0698 C11H9+ 1 141.0699 -0.4
  142.0778 C11H10+ 1 142.0777 0.41
  144.0936 C11H12+ 1 144.0934 2.07
  145.0648 C10H9O+ 2 145.0648 0.34
  146.0727 C10H10O+ 2 146.0726 0.44
  149.0153 C9H6Cl+ 1 149.0153 0.31
  151.0308 C9H8Cl+ 1 151.0309 -0.56
  155.0605 C10H7N2+ 1 155.0604 0.55
  155.0855 C12H11+ 1 155.0855 -0.04
  156.0682 C10H8N2+ 1 156.0682 -0.13
  156.0934 C12H12+ 1 156.0934 0.44
  157.0633 C9H7N3+ 1 157.0634 -1.01
  159.0806 C11H11O+ 2 159.0804 0.75
  163.0309 C10H8Cl+ 1 163.0309 0.16
  169.0761 C11H9N2+ 1 169.076 0.27
  169.1012 C13H13+ 1 169.1012 0.02
  170.109 C13H14+ 1 170.109 -0.01
  173.0962 C12H13O+ 2 173.0961 0.92
  176.0389 C11H9Cl+ 1 176.0387 1.08
  177.0467 C11H10Cl+ 1 177.0466 0.99
  182.0713 C11H8N3+ 1 182.0713 -0.02
  183.0792 C11H9N3+ 1 183.0791 0.55
  190.0544 C12H11Cl+ 1 190.0544 0
  191.0371 C10H8ClN2+ 2 191.0371 0.09
  192.0324 C9H7ClN3+ 2 192.0323 0.46
  196.0872 C12H10N3+ 1 196.0869 1.61
  197.0948 C12H11N3+ 1 197.0947 0.46
  205.0778 C13H14Cl+ 1 205.0779 -0.12
  218.0481 C11H9ClN3+ 2 218.048 0.54
  230.0483 C12H9ClN3+ 3 230.048 1.65
  231.0558 C12H10ClN3+ 2 231.0558 -0.07
  232.0636 C12H11ClN3+ 2 232.0636 -0.05
  244.0637 C13H11ClN3+ 2 244.0636 0.61
  258.0793 C14H13ClN3+ 1 258.0793 0.23
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  55.0543 1026488.4 1
  57.0699 9641929 18
  59.0492 1512625.2 2
  69.0699 7585327.5 14
  70.04 534479104 999
  87.0805 5455112.5 10
  91.0542 1303765.9 2
  93.0699 1561240.5 2
  97.0648 837326.4 1
  102.0464 1305540 2
  103.0542 2144939.5 4
  115.0542 680502 1
  125.0153 52163664 97
  128.062 3915989.5 7
  129.01 756845.2 1
  129.0698 1391655.5 2
  130.0777 1111305.1 2
  131.0491 1313844.4 2
  132.0568 976716.6 1
  137.0153 7105204 13
  138.9946 15534440 29
  139.0057 3134536 5
  139.0309 3752799.5 7
  141.0698 2815193 5
  142.0778 9009652 16
  144.0936 763949.8 1
  145.0648 1989105 3
  146.0727 819399.6 1
  149.0153 2118152 3
  151.0308 1387914.8 2
  155.0605 2327713 4
  155.0855 8816300 16
  156.0682 1532047.1 2
  156.0934 551347.6 1
  157.0633 1270368.1 2
  159.0806 1148982.2 2
  163.0309 3996424.5 7
  169.0761 1750855.5 3
  169.1012 1107748.5 2
  170.109 11430901 21
  173.0962 789627.2 1
  176.0389 2029616.8 3
  177.0467 1945342 3
  182.0713 3488345 6
  183.0792 4788167.5 8
  190.0544 3266629.8 6
  191.0371 672803.7 1
  192.0324 789235.6 1
  196.0872 1147906.9 2
  197.0948 599301.4 1
  205.0778 865279.8 1
  218.0481 2228047.5 4
  230.0483 951178.8 1
  231.0558 1029183.7 1
  232.0636 567583.7 1
  244.0637 1435561.8 2
  258.0793 688806.6 1
//