ACCESSION: MSBNK-LCSB-LU058503
RECORD_TITLE: Difenoconazole; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 585
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9949
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9948
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Difenoconazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H17Cl2N3O3
CH$EXACT_MASS: 405.0647
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
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.993 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 406.072
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8292038.25
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0udi-0090000000-3d38f58aee07f4359b6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.74
70.0399 C2H4N3+ 1 70.04 -1.33
72.0807 C4H10N+ 1 72.0808 -0.78
111.0003 C6H4Cl+ 1 110.9996 6.43
126.9945 C6H4ClO+ 3 126.9945 0.04
129.0698 C10H9+ 2 129.0699 -0.74
139.0057 C6H4ClN2+ 3 139.0058 -0.19
139.0308 C8H8Cl+ 2 139.0309 -0.67
141.0101 C7H6ClO+ 5 141.0102 -0.56
152.062 C12H8+ 3 152.0621 -0.43
153.0698 C12H9+ 3 153.0699 -0.21
163.0309 C10H8Cl+ 3 163.0309 -0.15
164.0386 C10H9Cl+ 3 164.0387 -0.6
181.0647 C13H9O+ 5 181.0648 -0.78
187.0308 C12H8Cl+ 3 187.0309 -0.42
188.0387 C12H9Cl+ 3 188.0387 -0.39
215.026 C13H8ClO+ 5 215.0258 0.67
216.0333 C13H9ClO+ 6 216.0336 -1.71
223.0075 C12H9Cl2+ 3 223.0076 -0.46
251.0023 C13H9Cl2O+ 4 251.0025 -0.59
256.065 C16H13ClO+ 6 256.0649 0.1
261.9945 C14H8Cl2O+ 5 261.9947 -0.58
263.0029 C14H9Cl2O+ 4 263.0025 1.47
264.9816 C13H7Cl2O2+ 4 264.9818 -0.43
273.0321 C19H3N3+ 6 273.0321 -0.35
291.0338 C16H13Cl2O+ 4 291.0338 -0.09
323.0236 C16H13Cl2O3+ 4 323.0236 -0.17
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
53.0022 9375.9 1
70.0399 35173.5 4
72.0807 9692.6 1
111.0003 27424.5 3
126.9945 19496.6 2
129.0698 78931.7 9
139.0057 9481 1
139.0308 13117.7 1
141.0101 21521.7 2
152.062 84909.5 10
153.0698 35642.1 4
163.0309 17995.6 2
164.0386 130829.3 15
181.0647 43183.8 5
187.0308 168502.3 19
188.0387 373370.8 44
215.026 41070.7 4
216.0333 34788.2 4
223.0075 275606.1 32
251.0023 8417114 999
256.065 16757.4 1
261.9945 34815.8 4
263.0029 23188.1 2
264.9816 391463.2 46
273.0321 17386.1 2
291.0338 105495.9 12
323.0236 63361.1 7
//
