ACCESSION: MSBNK-Eawag-EA293403
RECORD_TITLE: Difenoconazole; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2934
CH$NAME: Difenoconazole
CH$NAME: 1-[[2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H17Cl2N3O3
CH$EXACT_MASS: 405.0647
CH$SMILES: Clc4ccc(Oc1ccc(c(Cl)c1)C2(OCC(O2)C)Cn3ncnc3)cc4
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$LINK: PUBCHEM
CID:86173
CH$LINK: INCHIKEY
BQYJATMQXGBDHF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77730
CH$LINK: COMPTOX
DTXSID4032372
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 14.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 406.0724
MS$FOCUSED_ION: PRECURSOR_M/Z 406.072
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0udi-0092100000-e7d6f19184a585001cdb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0402 C2H4N3+ 1 70.04 3.09
139.0307 C8H8Cl+ 1 139.0309 -1.25
163.0315 C10H8Cl+ 1 163.0309 3.35
164.0385 C10H9Cl+ 1 164.0387 -1.4
188.0252 C14H4O+ 2 188.0257 -2.64
188.0413 C4H6N5O4+ 1 188.0414 -0.53
210.0455 C8H14Cl2NO+ 2 210.0447 4.02
251.0026 C13H9Cl2O+ 1 251.0025 0.61
264.9823 C13H7Cl2O2+ 1 264.9818 1.84
279.0343 C15H13Cl2O+ 1 279.0338 1.91
291.0337 C16H13Cl2O+ 2 291.0338 -0.37
295.999 C12H8Cl2N3O2+ 3 295.9988 0.72
309.0077 C15H11Cl2O3+ 3 309.008 -0.8
309.0459 C16H15Cl2O2+ 1 309.0444 4.95
323.0232 C16H13Cl2O3+ 3 323.0236 -1.23
337.0391 C15H13Cl2N3O2+ 3 337.0379 3.37
348.0292 C19H9ClN2O3+ 2 348.0296 -1.21
406.073 C19H18Cl2N3O3+ 1 406.072 2.5
408.0765 C18H18Cl2N4O3+ 1 408.075 3.61
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
70.0402 55105.1 2
139.0307 73518.3 2
163.0315 34443.8 1
164.0385 149438.9 5
188.0252 26522.9 1
188.0413 42569.8 1
210.0455 29321.4 1
251.0026 25607222.4 999
264.9823 70489.2 2
279.0343 91950.6 3
291.0337 1393796.2 54
295.999 28434.2 1
309.0077 60964.4 2
309.0459 35505.6 1
323.0232 580931.6 22
337.0391 6052528.9 236
348.0292 40577.3 1
406.073 5578422 217
408.0765 34445.7 1
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