ACCESSION: MSBNK-Athens_Univ-AU258606
RECORD_TITLE: Difenoconazole; LC-ESI-QTOF; MS2; CE: Ramp 23.7-35.6 eV; R=35000; [M+H]+
DATE: 2019.05.31
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 2586

CH$NAME: Difenoconazole
CH$NAME: 1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₇Cl₂N₃O₃
CH$EXACT_MASS: 405.0646968
CH$SMILES: CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1
CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
CH$LINK: CAS 119446-68-3
CH$LINK: CHEBI 81760
CH$LINK: KEGG C18459
CH$LINK: PUBCHEM CID:86173
CH$LINK: INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77730
CH$LINK: COMPTOX DTXSID4032372

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.7-35.6 eV
AC$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 11.590 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$FOCUSED_ION: BASE_PEAK 528.0777
MS$FOCUSED_ION: PRECURSOR_M/Z 406.072
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$SPLASH: splash10-0f79-0960000000-72eff70ad8ed70bb0e9f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0707 C8H9+ 1 105.0699 8.26
  116.0492 C8H6N+ 3 116.0495 -2.47
  117.0568 C8H7N+ 3 117.0573 -4.01
  118.0647 C8H8N+ 3 118.0651 -3.91
  130.0644 C9H8N+ 4 130.0651 -5.61
  131.0723 C9H9N+ 4 131.073 -4.83
  132.0801 C9H10N+ 4 132.0808 -4.77
  134.06 C8H8NO+ 4 134.06 -0.01
  145.025 CH8ClN3O3+ 4 145.0249 1.06
  146.0593 C9H8NO+ 6 146.06 -5.21
  147.0662 Cl2H17N2O2+ 5 147.0662 0.4
  162.0903 C10H12NO+ 4 162.0913 -6.31
  164.0377 C11H4N2+ 6 164.0369 5.14
  173.0311 Cl2H13N3O3+ 3 173.0328 -10.02
  186.0517 C2H16Cl2N2O3+ 4 186.0532 -8.09
  187.0551 C[13]CH16Cl2N2O3+ 1 187.0572 -11.06
  188.0374 C13H4N2+ 6 188.0369 2.46
  206.0804 C11H12NO3+ 4 206.0812 -3.52
  251.0022 C11H7Cl2N3+ 5 251.0012 4.25
  252.0054 C10[13]CH7Cl2N3+ 1 252.0051 1.28
  252.9994 C11H7Cl[37]ClN3+ 1 252.9988 2.49
  254.0026 C11H8Cl2N2O+ 4 254.0008 7.01
  254.9965 C10H7Cl2N3O+ 5 254.9961 1.57
  264.981 C11H5Cl2N3O+ 4 264.9804 2.34
  266.9784 C11H5Cl[37]ClN3O+ 1 266.978 1.44
  291.034 C16H13Cl2O+ 5 291.0338 0.73
  293.031 C16H13Cl[37]ClO+ 1 293.0314 -1.24
  323.0244 C16H13Cl2O3+ 4 323.0236 2.26
  325.0208 C16H13Cl[37]ClO3+ 1 325.0212 -1.3
  337.0398 C17H15Cl2O3+ 3 337.0393 1.57
  338.0432 C16[13]CH15Cl2O3+ 1 338.0432 -0.08
  339.0364 C17H15Cl[37]ClO3+ 1 339.0369 -1.39
  406.0727 C19H18Cl2N3O3+ 1 406.072 1.82
  407.0776 C18[13]CH18Cl2N3O3+ 1 407.0759 4.16
  408.0698 C19H18Cl[37]ClN3O3+ 1 408.0696 0.59
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  105.0707 5964 9
  116.0492 36872 60
  117.0568 5556 9
  118.0647 9116 14
  130.0644 7324 11
  131.0723 73444 120
  132.0801 43956 71
  134.06 18676 30
  145.025 57864 94
  146.0593 21228 34
  147.0662 3836 6
  162.0903 11084 18
  164.0377 3408 5
  173.0311 23376 38
  186.0517 609940 999
  187.0551 13820 22
  188.0374 5448 8
  206.0804 65780 107
  251.0022 353360 578
  252.0054 56556 92
  252.9994 198456 325
  254.0026 17780 29
  254.9965 7312 11
  264.981 9720 15
  266.9784 4872 7
  291.034 8884 14
  293.031 4276 7
  323.0244 8140 13
  325.0208 4140 6
  337.0398 36912 60
  338.0432 7096 11
  339.0364 21904 35
  406.0727 37244 61
  407.0776 11584 18
  408.0698 22764 37
//