ACCESSION: MSBNK-LCSB-LU058505
RECORD_TITLE: Difenoconazole; LC-ESI-QFT; MS2; CE: 75; 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 9893
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9891
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 6798784.375
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: splash10-0f79-0920000000-b3c39bb8176c56b0dbd4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.61
51.023 C4H3+ 1 51.0229 0.75
53.0022 C3HO+ 2 53.0022 0.3
53.0386 C4H5+ 1 53.0386 1.15
55.0179 C3H3O+ 2 55.0178 0.6
60.9839 C2H2Cl+ 1 60.984 -0.74
65.0385 C5H5+ 1 65.0386 -0.96
70.0399 C2H4N3+ 1 70.04 -0.45
72.0808 C4H10N+ 1 72.0808 -0.35
72.9838 C3H2Cl+ 1 72.984 -2.64
74.015 C6H2+ 1 74.0151 -1.61
75.0229 C6H3+ 1 75.0229 -0.3
77.0385 C6H5+ 1 77.0386 -0.83
79.0178 C5H3O+ 2 79.0178 -0.29
80.0258 C5H4O+ 2 80.0257 1.67
84.0555 C3H6N3+ 1 84.0556 -1.2
84.9839 C4H2Cl+ 1 84.984 -0.3
86.9996 C4H4Cl+ 1 86.9996 0.2
88.9789 C3H2ClO+ 3 88.9789 -0.1
89.0385 C7H5+ 1 89.0386 -0.45
93.0334 C6H5O+ 3 93.0335 -0.59
94.0413 C6H6O+ 3 94.0413 -0.64
95.0492 C6H7O+ 3 95.0491 0.34
98.0362 C5H6O2+ 3 98.0362 -0.44
98.9996 C5H4Cl+ 1 98.9996 -0.3
103.0543 C8H7+ 1 103.0542 0.73
105.0335 C7H5O+ 3 105.0335 0.44
105.0447 C6H5N2+ 1 105.0447 -0.1
110.9996 C6H4Cl+ 1 110.9996 -0.17
111.0441 C6H7O2+ 4 111.0441 0.22
113.0154 C6H6Cl+ 1 113.0153 0.92
114.9945 C5H4ClO+ 3 114.9945 -0.54
115.0542 C9H7+ 2 115.0542 -0.08
116.062 C9H8+ 2 116.0621 -0.44
117.0699 C9H9+ 2 117.0699 -0.14
121.0394 C6H5N2O+ 2 121.0396 -1.78
124.0073 C7H5Cl+ 2 124.0074 -0.66
125.0152 C7H6Cl+ 2 125.0153 -0.14
126.9947 C6H4ClO+ 3 126.9945 1.3
128.0025 C6H5ClO+ 3 128.0023 1.02
128.062 C10H8+ 2 128.0621 -0.29
129.0101 C6H6ClO+ 4 129.0102 -0.15
129.0698 C10H9+ 2 129.0699 -0.38
134.9575 C2ClN2O3+ 1 134.9592 -12.51
139.0058 C6H4ClN2+ 3 139.0058 0.03
141.0102 C7H6ClO+ 4 141.0102 -0.13
145.0648 C10H9O+ 4 145.0648 0.01
149.0154 C9H6Cl+ 2 149.0153 1.08
151.0541 C12H7+ 3 151.0542 -1.06
152.0621 C12H8+ 3 152.0621 0.17
153.0698 C12H9+ 3 153.0699 -0.21
154.9896 C7H4ClO2+ 3 154.9894 0.78
155.9974 C7H5ClO2+ 5 155.9973 1.19
158.9768 C7H5Cl2+ 2 158.9763 2.97
162.0232 C10H7Cl+ 3 162.0231 0.67
163.0311 C10H8Cl+ 3 163.0309 1.34
164.0394 C10H9Cl+ 1 164.0387 4.14
165.0698 C13H9+ 3 165.0699 -0.34
168.0564 C12H8O+ 5 168.057 -3.5
169.0649 C12H9O+ 5 169.0648 0.42
169.9763 C7H3ClO3+ 3 169.9765 -1.49
173.0151 C11H6Cl+ 3 173.0153 -0.78
174.0234 C11H7Cl+ 3 174.0231 2.05
175.0306 C11H8Cl+ 3 175.0309 -1.52
179.0604 C12H7N2+ 5 179.0604 0.27
181.0648 C13H9O+ 5 181.0648 -0.02
182.9765 C9H5Cl2+ 2 182.9763 1.12
186.0233 C12H7Cl+ 3 186.0231 1.04
187.031 C12H8Cl+ 3 187.0309 0.4
188.0387 C12H9Cl+ 3 188.0387 0.01
199.0306 C13H8Cl+ 3 199.0309 -1.44
202.0181 C12H7ClO+ 5 202.018 0.36
208.9919 C11H7Cl2+ 2 208.9919 0.08
215.0258 C13H8ClO+ 5 215.0258 0.03
216.0337 C13H9ClO+ 5 216.0336 0.13
223.0076 C12H9Cl2+ 3 223.0076 0.02
227.0259 C14H8ClO+ 5 227.0258 0.14
228.0336 C14H9ClO+ 5 228.0336 -0.04
232.9915 C13H7Cl2+ 2 232.9919 -1.76
236.9869 C12H7Cl2O+ 3 236.9868 0.4
251.0025 C13H9Cl2O+ 4 251.0025 -0.11
261.9944 C14H8Cl2O+ 5 261.9947 -1.05
263.0032 C14H9Cl2O+ 4 263.0025 2.52
264.9817 C13H7Cl2O2+ 4 264.9818 -0.08
273.0321 C19H3N3+ 6 273.0321 -0.24
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
50.0152 6346.7 3
51.023 9522.8 4
53.0022 34889.7 17
53.0386 3325.4 1
55.0179 11282.7 5
60.9839 4172.1 2
65.0385 12166.7 6
70.0399 32396.6 16
72.0808 2649.1 1
72.9838 3934.2 1
74.015 20935.9 10
75.0229 262941.8 130
77.0385 14696.8 7
79.0178 26153.4 12
80.0258 4193.2 2
84.0555 7561 3
84.9839 9604.1 4
86.9996 171718.8 85
88.9789 16238 8
89.0385 13640.5 6
93.0334 21052.2 10
94.0413 18353.4 9
95.0492 15410.4 7
98.0362 5375.4 2
98.9996 35130.2 17
103.0543 9091.1 4
105.0335 8032.6 3
105.0447 5135.3 2
110.9996 133975.7 66
111.0441 66479.8 33
113.0154 3065.7 1
114.9945 19420.7 9
115.0542 20849.3 10
116.062 10305 5
117.0699 12476.5 6
121.0394 10851 5
124.0073 5390.5 2
125.0152 10282.1 5
126.9947 10571.5 5
128.0025 16801.5 8
128.062 35510.9 17
129.0101 606611.9 301
129.0698 130712.5 64
134.9575 4343.1 2
139.0058 989197.2 491
141.0102 846290.8 420
145.0648 4907.4 2
149.0154 35800.9 17
151.0541 13221.5 6
152.0621 1130232 561
153.0698 962006.4 477
154.9896 16812.7 8
155.9974 4527.7 2
158.9768 3213.3 1
162.0232 20967.1 10
163.0311 7589.4 3
164.0394 3517.2 1
165.0698 3458.1 1
168.0564 4289.5 2
169.0649 60069 29
169.9763 5360.3 2
173.0151 38211.3 18
174.0234 18078.4 8
175.0306 3690.2 1
179.0604 36638.3 18
181.0648 573173.8 284
182.9765 52378.8 26
186.0233 6163.1 3
187.031 291744.3 144
188.0387 2011684.6 999
199.0306 4163 2
202.0181 193489.1 96
208.9919 86367.6 42
215.0258 257459.8 127
216.0337 88868.8 44
223.0076 499440.2 248
227.0259 5727.1 2
228.0336 12808.8 6
232.9915 4879.9 2
236.9869 14963.3 7
251.0025 694059.1 344
261.9944 13475.3 6
263.0032 4738 2
264.9817 277776.5 137
273.0321 5387.8 2
//
