ACCESSION: MSBNK-Eawag-EA293404
RECORD_TITLE: Difenoconazole; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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-0090000000-d9b5af871ad6b0888753
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0399 C2H4N3+ 1 70.04 -1.48
126.9946 C6H4ClO+ 2 126.9945 0.88
129.0698 C10H9+ 1 129.0699 -0.83
141.0094 C5H4ClN3+ 1 141.0088 4
152.0618 C12H8+ 1 152.0621 -1.33
163.0306 C10H8Cl+ 1 163.0309 -1.81
164.0386 C10H9Cl+ 1 164.0387 -0.73
181.0641 C13H9O+ 2 181.0648 -4.09
187.0309 C12H8Cl+ 1 187.0309 -0.08
188.0385 C12H9Cl+ 1 188.0387 -1.17
223.0076 C12H9Cl2+ 1 223.0076 -0.14
251.0023 C13H9Cl2O+ 2 251.0025 -0.74
256.0633 C14H11ClN3+ 3 256.0636 -1.18
261.9936 C14H8Cl2O+ 4 261.9947 -4.05
263.0022 C14H9Cl2O+ 2 263.0025 -1.05
264.9817 C13H7Cl2O2+ 2 264.9818 -0.31
273.0314 C15H10ClO3+ 3 273.0313 0.52
291.0338 C16H13Cl2O+ 2 291.0338 0.01
323.0233 C16H13Cl2O3+ 3 323.0236 -1.16
337.0368 C15H13Cl2N3O2+ 2 337.0379 -3.27
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
70.0399 32271.1 1
126.9946 53290.2 1
129.0698 104374 3
141.0094 36980.5 1
152.0618 53954.5 1
163.0306 32462.7 1
164.0386 331842.2 10
181.0641 47740.4 1
187.0309 162335.5 5
188.0385 279089.4 8
223.0076 301032.3 9
251.0023 31009453.1 999
256.0633 48639.3 1
261.9936 91460.7 2
263.0022 51247.9 1
264.9817 1061521.4 34
273.0314 52234.4 1
291.0338 510898.5 16
323.0233 387431.8 12
337.0368 69110.6 2
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