ACCESSION: MSBNK-CASMI_2016-SM845701
RECORD_TITLE: Difenoconazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8457
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$EXACT_MASS: 405.06470
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.983 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 406.0718
MS$FOCUSED_ION: PRECURSOR_M/Z 406.072
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0zfr-0190500000-e89b382fa09f859e06b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0401 C2H4N3+ 1 70.04 1.68
86.9995 C4H4Cl+ 1 86.9996 -1.05
126.9946 C6H4ClO+ 2 126.9945 0.29
129.0101 C6H6ClO+ 2 129.0102 -0.31
129.0699 C10H9+ 1 129.0699 -0.19
139.0057 C6H4ClN2+ 2 139.0058 -0.09
139.0309 C8H8Cl+ 1 139.0309 -0.02
141.01 C7H6ClO+ 2 141.0102 -0.92
152.0621 C12H8+ 1 152.0621 0
153.0699 C12H9+ 1 153.0699 -0.07
163.031 C10H8Cl+ 1 163.0309 0.28
164.0386 C10H9Cl+ 1 164.0387 -0.82
181.0647 C13H9O+ 2 181.0648 -0.73
187.0309 C12H8Cl+ 1 187.0309 0.04
188.0387 C12H9Cl+ 1 188.0387 -0.03
215.0255 C13H8ClO+ 3 215.0258 -1.35
216.0333 C13H9ClO+ 3 216.0336 -1.46
223.0076 C12H9Cl2+ 1 223.0076 0.03
251.0025 C13H9Cl2O+ 1 251.0025 -0.05
256.0649 C16H13ClO+ 2 256.0649 -0.2
261.9946 C14H8Cl2O+ 2 261.9947 -0.29
263.0036 C14H9Cl2O+ 1 263.0025 4.2
264.9818 C13H7Cl2O2+ 1 264.9818 -0.02
273.0312 C15H10ClO3+ 4 273.0313 -0.18
291.0338 C16H13Cl2O+ 2 291.0338 0.11
323.0237 C16H13Cl2O3+ 2 323.0236 0.32
337.0393 C17H15Cl2O3+ 2 337.0393 0.04
406.0721 C19H18Cl2N3O3+ 1 406.072 0.39
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
70.0401 567193.1 3
86.9995 153321.2 1
126.9946 282314.5 1
129.0101 352879.7 2
129.0699 1253844.4 8
139.0057 825282.1 5
139.0309 484771.4 3
141.01 1078080 7
152.0621 3232464.5 22
153.0699 1434396.1 9
163.031 287902.9 1
164.0386 1770058.9 12
181.0647 1706225.4 11
187.0309 3298045.2 22
188.0387 9848140 68
215.0255 1102343.8 7
216.0333 833678.2 5
223.0076 5717790.5 39
251.0025 144259408 999
256.0649 256773 1
261.9946 602383.2 4
263.0036 494434.8 3
264.9818 5854790.5 40
273.0312 157847.6 1
291.0338 3418746.2 23
323.0237 2146670.2 14
337.0393 12752695 88
406.0721 103909592 719
//
