ACCESSION: MSBNK-Athens_Univ-AU258604
RECORD_TITLE: Difenoconazole; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 11.563 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$FOCUSED_ION: BASE_PEAK 306.1035
MS$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-0090000000-f4503aec43c8f34fde0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
129.069 C10H9+ 5 129.0699 -6.49
141.0088 C5H4ClN3+ 6 141.0088 -0.11
152.061 C3H16Cl2NO+ 5 152.0603 4.6
153.0683 C3H17Cl2NO+ 5 153.0682 1.02
164.037 C11H4N2+ 6 164.0369 0.76
181.0638 C11H7N3+ 7 181.0634 1.91
186.051 C2H16Cl2N2O3+ 4 186.0532 -12.11
187.03 C13H3N2+ 6 187.0291 4.8
188.0374 C12H9Cl+ 6 188.0387 -6.99
189.0408 C11[13]CH9Cl+ 1 189.0426 -9.62
190.0345 C12H9[37]Cl+ 1 190.0363 -9.8
215.025 C11H6ClN3+ 7 215.0245 2.4
216.0316 C7H14Cl2O3+ 7 216.0315 0.63
223.0062 C12H9Cl2+ 6 223.0076 -6.15
225.0035 C12H9Cl[37]Cl+ 1 225.0052 -7.43
251.002 C11H7Cl2N3+ 5 251.0012 3.45
252.005 C10[13]CH7Cl2N3+ 1 252.0051 -0.4
252.9992 C11H7Cl[37]ClN3+ 1 252.9988 1.64
254.0019 C11H8Cl2N2O+ 4 254.0008 4.36
254.9956 C13H4ClN2O2+ 5 254.9956 0.08
264.9812 C11H5Cl2N3O+ 4 264.9804 2.76
265.9845 C10[13]CH5Cl2N3O+ 1 265.9843 0.8
266.9783 C11H5Cl[37]ClN3O+ 1 266.978 1.13
291.0328 C14H11Cl2N3+ 4 291.0325 1.17
293.0304 C14H11Cl[37]ClN3+ 1 293.0301 1.27
323.0234 C16H13Cl2O3+ 4 323.0236 -0.72
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
129.069 3948 6
141.0088 4372 6
152.061 12304 19
153.0683 7908 12
164.037 4988 7
181.0638 9440 14
186.051 5148 8
187.03 12672 19
188.0374 34548 54
189.0408 3968 6
190.0345 7644 11
215.025 4992 7
216.0316 3828 6
223.0062 18368 28
225.0035 10064 15
251.002 637300 999
252.005 74124 116
252.9992 322208 505
254.0019 21956 34
254.9956 4392 6
264.9812 27120 42
265.9845 4240 6
266.9783 15792 24
291.0328 4756 7
293.0304 3704 5
323.0234 4048 6
//
