ACCESSION: MSBNK-Athens_Univ-AU258603
RECORD_TITLE: Difenoconazole; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 11.588 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$FOCUSED_ION: BASE_PEAK 528.0775
MS$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: splash10-0udi-0490000000-accd54bb75a57cf4d9ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0488 C8H6N+ 3 116.0495 -5.61
117.0565 C8H7N+ 3 117.0573 -6.9
118.0643 C8H8N+ 3 118.0651 -7.06
130.0641 Cl2H16N2O+ 5 130.0634 5.34
131.0719 Cl2H17N2O+ 5 131.0712 4.71
132.0794 Cl2H18N2O+ 5 132.0791 2.29
145.0245 CH8ClN3O3+ 3 145.0249 -2.68
146.0585 Cl2H16N2O2+ 5 146.0583 1.12
162.0893 C4H17ClNO3+ 4 162.0891 1.13
164.0371 C11H4N2+ 6 164.0369 1.5
173.0306 Cl2H13N3O3+ 2 173.0328 -12.78
186.0513 C2H16Cl2N2O3+ 3 186.0532 -10.65
188.0372 C13H4N2+ 6 188.0369 1.4
206.0797 C11H12NO3+ 4 206.0812 -7.12
251.0019 C11H7Cl2N3+ 5 251.0012 2.89
252.0051 C10[13]CH7Cl2N3+ 1 252.0051 0.19
252.999 C11H7Cl[37]ClN3+ 1 252.9988 0.93
254.0021 C11H8Cl2N2O+ 4 254.0008 5.06
254.9958 C13H4ClN2O2+ 5 254.9956 0.71
264.9811 C13H7Cl2O2+ 4 264.9818 -2.33
266.9789 C13H7Cl[37]ClO2+ 1 266.9794 -1.78
291.0332 C14H11Cl2N3+ 4 291.0325 2.54
293.0306 C14H11Cl[37]ClN3+ 1 293.0301 1.92
323.0231 C14H11Cl2N3O2+ 4 323.0223 2.6
325.0203 C14H11Cl[37]ClN3O2+ 1 325.0199 1.17
337.0392 C15H13Cl2N3O2+ 3 337.0379 3.82
338.0411 C14[13]CH13Cl2N3O2+ 1 338.0418 -2.27
339.0365 C15H13Cl[37]ClN3O2+ 1 339.0355 2.85
406.0715 C19H18Cl2N3O3+ 1 406.072 -1.05
408.0687 C19H18Cl[37]ClN3O3+ 1 408.0696 -2.03
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
116.0488 16300 24
117.0565 3576 5
118.0643 5152 7
130.0641 5800 8
131.0719 37852 57
132.0794 22220 33
145.0245 39964 60
146.0585 15168 23
162.0893 5592 8
164.0371 5824 8
173.0306 13948 21
186.0513 348136 531
188.0372 4540 6
206.0797 26732 40
251.0019 654668 999
252.0051 84188 128
252.999 344288 525
254.0021 24548 37
254.9958 4868 7
264.9811 10132 15
266.9789 4480 6
291.0332 13796 21
293.0306 8448 12
323.0231 14436 22
325.0203 9344 14
337.0392 20788 31
338.0411 4508 6
339.0365 12436 18
406.0715 9212 14
408.0687 6136 9
//
