ACCESSION: MSBNK-LCSB-LU023805
RECORD_TITLE: Epoxiconazole; 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 238
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9436
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9433
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Epoxiconazole
CH$NAME: 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H13ClFN3O
CH$EXACT_MASS: 329.0731
CH$SMILES: FC1=CC=C(C=C1)C1(CN2C=NC=N2)OC1C1=C(Cl)C=CC=C1
CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2
CH$LINK: CAS
135319-73-2
CH$LINK: CHEBI
83758
CH$LINK: PUBCHEM
CID:3317081
CH$LINK: INCHIKEY
ZMYFCFLJBGAQRS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2564795
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 18.034 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 330.0804
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17884015.75
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: splash10-00di-2900000000-c7bb07dca6c9a20eea7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.8
51.0228 C4H3+ 1 51.0229 -3.1
53.0021 C3HO+ 2 53.0022 -0.89
53.0386 C4H5+ 1 53.0386 -0.04
55.0179 C3H3O+ 2 55.0178 0.75
70.0399 C2H4N3+ 1 70.04 -1.07
71.0291 C4H4F+ 1 71.0292 -0.91
74.0149 CHFN3+ 2 74.0149 0.49
74.0962 C4H12N+ 1 74.0964 -2.54
75.0229 C6H3+ 2 75.0229 -0.86
77.0385 C6H5+ 2 77.0386 -1.08
79.0178 C5H3O+ 3 79.0178 -0.55
79.0542 C6H7+ 3 79.0542 -0.18
81.0334 C5H5O+ 3 81.0335 -0.52
83.029 C5H4F+ 1 83.0292 -1.52
83.0478 C3H5N3+ 2 83.0478 0.07
86.9995 C4H4Cl+ 3 86.9996 -0.89
91.0542 C7H7+ 3 91.0542 -0.34
93.0335 C6H5O+ 4 93.0335 0.38
95.0291 C6H4F+ 1 95.0292 -1.05
95.0491 C6H7O+ 4 95.0491 -0.38
99.024 C5H4FO+ 4 99.0241 -0.41
101.0385 C8H5+ 3 101.0386 -0.35
102.0464 C8H6+ 3 102.0464 -0.23
105.0335 C7H5O+ 4 105.0335 0.05
105.0447 C6H5N2+ 2 105.0447 -0.63
109.0448 C7H6F+ 1 109.0448 -0.45
111.044 C3H10ClNO+ 2 111.0445 -4.66
112.0319 C6H5FO+ 4 112.0319 -0.4
113.0152 C6H6Cl+ 4 113.0153 -0.38
113.0397 C6H6FO+ 4 113.0397 -0.56
118.0414 C8H6O+ 5 118.0413 0.73
119.0492 C8H7O+ 5 119.0491 0.38
120.0367 C8H5F+ 1 120.037 -2.6
121.0447 C8H6F+ 1 121.0448 -0.47
123.0241 C7H4FO+ 4 123.0241 -0.07
123.035 C6H4FN2+ 1 123.0353 -2.21
124.0323 C4H8ClFN+ 4 124.0324 -0.59
125.015 C2H5ClFN3+ 5 125.0151 -0.57
129.0446 C8H5N2+ 3 129.0447 -0.82
137.0152 C8H6Cl+ 5 137.0153 -0.16
138.9944 C2H3ClFN3O+ 3 138.9943 0.5
139.0055 C6H4ClN2+ 3 139.0058 -1.5
141.0101 C7H6ClO+ 4 141.0102 -0.45
177.0704 C14H9+ 4 177.0699 2.86
178.0775 C9H9FN3+ 4 178.0775 -0.21
183.0604 C13H8F+ 1 183.0605 -0.5
184.0681 C13H9F+ 1 184.0683 -0.98
196.0683 C14H9F+ 1 196.0683 -0.12
197.0757 C14H10F+ 1 197.0761 -1.87
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
50.0152 8671.6 1
51.0228 14436.1 2
53.0021 20169.8 3
53.0386 87460.5 16
55.0179 17803.3 3
70.0399 1199897.8 225
71.0291 77445.9 14
74.0149 33631.3 6
74.0962 5917.9 1
75.0229 577866.3 108
77.0385 311222 58
79.0178 38798.9 7
79.0542 5500.3 1
81.0334 12097.2 2
83.029 5863.7 1
83.0478 5579 1
86.9995 7822.8 1
91.0542 770601.1 145
93.0335 10038.1 1
95.0291 64739.6 12
95.0491 260492.9 49
99.024 17917.4 3
101.0385 418514.4 78
102.0464 10883.9 2
105.0335 30828.7 5
105.0447 102156.3 19
109.0448 41953.5 7
111.044 22928.5 4
112.0319 8427.2 1
113.0152 158372.3 29
113.0397 470676.8 88
118.0414 30651 5
119.0492 934135.9 175
120.0367 17161.4 3
121.0447 5306956 999
123.0241 1048579.2 197
123.035 823110.1 154
124.0323 7062 1
125.015 6774.9 1
129.0446 2931207.5 551
137.0152 9224.5 1
138.9944 62850.3 11
139.0055 49562.7 9
141.0101 81227 15
177.0704 6399 1
178.0775 8241.2 1
183.0604 18984.2 3
184.0681 6138.5 1
196.0683 41680.1 7
197.0757 19385.5 3
//
