ACCESSION: MSBNK-LCSB-LU058504
RECORD_TITLE: Difenoconazole; LC-ESI-QFT; MS2; CE: 60; 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 9912
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9911
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 9166818.125
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-0790000000-5b92cfb8e2102734abce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.82
53.0022 C3HO+ 2 53.0022 0.38
70.0399 C2H4N3+ 1 70.04 -0.67
72.0808 C4H10N+ 1 72.0808 -0.35
75.0229 C6H3+ 1 75.0229 -0.5
77.0386 C6H5+ 1 77.0386 0.26
79.0179 C5H3O+ 2 79.0178 0.19
84.0556 C3H6N3+ 1 84.0556 -0.11
86.9996 C4H4Cl+ 1 86.9996 0.28
88.9788 C3H2ClO+ 3 88.9789 -0.28
93.0335 C6H5O+ 3 93.0335 0.15
98.9996 C5H4Cl+ 1 98.9996 0.16
103.0541 C8H7+ 1 103.0542 -1.49
105.0334 C7H5O+ 3 105.0335 -0.73
110.9992 C6H4Cl+ 1 110.9996 -3.19
111.044 C6H7O2+ 4 111.0441 -0.61
115.0543 C9H7+ 1 115.0542 0.45
116.0621 C9H8+ 2 116.0621 0.22
117.0699 C9H9+ 2 117.0699 -0.21
125.0154 C7H6Cl+ 1 125.0153 1.2
126.9947 C6H4ClO+ 3 126.9945 1.6
128.0618 C10H8+ 2 128.0621 -1.72
129.0102 C6H6ClO+ 4 129.0102 -0.03
129.0699 C10H9+ 2 129.0699 -0.03
139.0058 C6H4ClN2+ 3 139.0058 0.25
140.0027 C4H8Cl2N+ 3 140.0028 -1.23
141.0102 C7H6ClO+ 4 141.0102 0.2
149.0154 C9H6Cl+ 2 149.0153 0.87
151.0313 C9H8Cl+ 2 151.0309 2.52
152.0621 C12H8+ 3 152.0621 0.37
153.0699 C12H9+ 3 153.0699 0.19
163.0309 C10H8Cl+ 3 163.0309 -0.25
164.0386 C10H9Cl+ 3 164.0387 -0.79
169.0649 C12H9O+ 5 169.0648 0.87
173.0154 C11H6Cl+ 3 173.0153 0.9
179.0256 C10H8ClO+ 5 179.0258 -1.29
179.0607 C12H7N2+ 5 179.0604 1.98
180.0568 C13H8O+ 5 180.057 -1.14
181.0648 C13H9O+ 5 181.0648 0.32
182.9765 C9H5Cl2+ 2 182.9763 1.12
187.031 C12H8Cl+ 3 187.0309 0.72
188.0388 C12H9Cl+ 3 188.0387 0.34
202.0182 C12H7ClO+ 5 202.018 0.89
208.9921 C11H7Cl2+ 2 208.9919 0.66
215.026 C13H8ClO+ 5 215.0258 0.74
215.0368 C12H8ClN2+ 5 215.0371 -0.97
216.0337 C13H9ClO+ 5 216.0336 0.13
221.0957 C16H13O+ 5 221.0961 -1.77
223.0077 C12H9Cl2+ 3 223.0076 0.37
228.0336 C14H9ClO+ 5 228.0336 -0.31
232.9921 C13H7Cl2+ 2 232.9919 0.79
236.9868 C12H7Cl2O+ 3 236.9868 -0.18
251.0025 C13H9Cl2O+ 4 251.0025 0.2
261.9954 C14H8Cl2O+ 4 261.9947 2.68
263.0026 C14H9Cl2O+ 4 263.0025 0.54
264.9818 C13H7Cl2O2+ 4 264.9818 0.27
273.032 C19H3N3+ 6 273.0321 -0.46
291.0343 C16H13Cl2O+ 3 291.0338 1.8
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
51.023 5597.5 1
53.0022 13261.4 3
70.0399 42424.3 9
72.0808 8095.5 1
75.0229 31447.9 7
77.0386 4755.8 1
79.0179 9028 2
84.0556 6026.4 1
86.9996 56515.2 12
88.9788 9791.6 2
93.0335 8614.3 1
98.9996 19733.5 4
103.0541 9362.7 2
105.0334 6648.9 1
110.9992 32079.8 7
111.044 19991.8 4
115.0543 11215 2
116.0621 7085.3 1
117.0699 11509.8 2
125.0154 10898 2
126.9947 20618.3 4
128.0618 13378 3
129.0102 172041.1 38
129.0699 173547.1 39
139.0058 313259 70
140.0027 4770.2 1
141.0102 359670.3 81
149.0154 14192.2 3
151.0313 5441 1
152.0621 747761.2 169
153.0699 445782.5 100
163.0309 10534.1 2
164.0386 34992.7 7
169.0649 29308.9 6
173.0154 7411.1 1
179.0256 4623.7 1
179.0607 21996 4
180.0568 10754.2 2
181.0648 422779.7 95
182.9765 25836.9 5
187.031 564471.3 127
188.0388 2055563.1 465
202.0182 49573.6 11
208.9921 27702.8 6
215.026 233011 52
215.0368 17848 4
216.0337 146524.2 33
221.0957 4760.1 1
223.0077 987991.9 223
228.0336 9632.3 2
232.9921 7379.5 1
236.9868 7743.2 1
251.0025 4409936.5 999
261.9954 21683 4
263.0026 12126.2 2
264.9818 593131.2 134
273.032 13975.7 3
291.0343 10839.9 2
//
