ACCESSION: MSBNK-LCSB-LU065105
RECORD_TITLE: Fenchlorazole-ethyl; 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 651
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 9814
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9813
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Fenchlorazole-ethyl
CH$NAME: ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H8Cl5N3O2
CH$EXACT_MASS: 400.9059
CH$SMILES: CCOC(=O)C1=NN(C(=N1)C(Cl)(Cl)Cl)C1=C(Cl)C=C(Cl)C=C1
CH$IUPAC: InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3
CH$LINK: CAS
103112-35-2
CH$LINK: CHEBI
81992
CH$LINK: KEGG
C18831
CH$LINK: PUBCHEM
CID:3033865
CH$LINK: INCHIKEY
GMBRUAIJEFRHFQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2298445
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.831 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 401.9132
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 31507790.17187
MS$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$SPLASH: splash10-00si-1930000000-5186d2659111e11c485a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 1.1
55.0542 C4H7+ 1 55.0542 -0.04
57.0699 C4H9+ 1 57.0699 0.07
58.0651 C3H8N+ 1 58.0651 -0.97
62.0235 CH4NO2+ 1 62.0237 -2.83
62.9632 CClO+ 1 62.9632 -0.74
62.9994 C2H4Cl+ 1 62.9996 -3.83
63.0313 CH5NO2+ 1 63.0315 -3.16
64.9786 CH2ClO+ 1 64.9789 -4.02
67.0542 C5H7+ 1 67.0542 -0.47
69.0699 C5H9+ 1 69.0699 -0.11
72.9839 C3H2Cl+ 1 72.984 -1.38
73.0283 C3H5O2+ 2 73.0284 -0.79
74.015 C6H2+ 1 74.0151 -1.2
77.0469 C2H7NO2+ 1 77.0471 -2.42
81.0095 C2H6ClO+ 3 81.0102 -7.99
81.0698 C6H9+ 1 81.0699 -1.11
82.9449 CHCl2+ 1 82.945 -0.67
84.9839 C4H2Cl+ 1 84.984 -0.12
86.9632 C3ClO+ 2 86.9632 0.03
86.9745 C2ClN2+ 1 86.9745 0.17
90.0549 C3H8NO2+ 1 90.055 -0.6
91.0307 C4H8Cl+ 1 91.0309 -1.75
91.0627 C3H9NO2+ 1 91.0628 -1.16
94.0177 C3H7ClO+ 2 94.018 -2.84
95.0256 C3H8ClO+ 2 95.0258 -1.83
98.9995 C5H4Cl+ 1 98.9996 -0.84
100.018 C7H2N+ 1 100.0182 -1.53
105.0462 C6H5N2+ 1 105.0447 14.06
106.945 C3HCl2+ 1 106.945 0.1
108.0334 C4H9ClO+ 3 108.0336 -2.3
108.9839 C6H2Cl+ 1 108.984 -0.17
112.9788 C5H2ClO+ 3 112.9789 -0.76
116.906 CCl3+ 1 116.906 -0.25
118.0287 C7H4NO+ 2 118.0287 -0.2
119.062 C7H7N2+ 1 119.0604 13.63
120.9606 C4H3Cl2+ 1 120.9606 -0.22
123.995 C6H3ClN+ 2 123.9949 0.96
126.9945 C6H4ClO+ 3 126.9945 0.16
128.0023 C6H5ClO+ 4 128.0023 -0.29
130.0053 C5H5ClNO+ 4 130.0054 -1.28
132.9606 C5H3Cl2+ 1 132.9606 -0.2
133.9791 C7HClN+ 1 133.9792 -0.78
135.9946 C7H3ClN+ 3 135.9949 -1.73
144.9606 C6H3Cl2+ 2 144.9606 -0.5
145.0047 C6H6ClO2+ 4 145.0051 -2.41
148.99 C7H2ClN2+ 3 148.9901 -0.73
149.998 C7H3ClN2+ 3 149.9979 0.52
151.9897 C7H3ClNO+ 3 151.9898 -0.31
154.0053 C7H5ClNO+ 4 154.0054 -0.56
155.0005 C6H4ClN2O+ 4 155.0007 -0.91
156.961 C7H3Cl2+ 1 156.9606 2.48
157.9558 C6H2Cl2N+ 2 157.9559 -0.68
158.9638 C6H3Cl2N+ 3 158.9637 0.4
159.0211 C7H8ClO2+ 3 159.0207 2.28
160.9554 C6H3Cl2O+ 3 160.9555 -0.86
161.9635 C6H4Cl2O+ 3 161.9634 0.49
161.9979 C8H3ClN2+ 4 161.9979 -0.42
162.9711 C6H5Cl2O+ 4 162.9712 -0.62
163.9662 C8HClO2+ 3 163.966 1.37
164.0009 C7H3ClN3+ 5 164.001 -0.55
169.956 C7H2Cl2N+ 2 169.9559 0.83
170.9637 C7H3Cl2N+ 3 170.9637 -0.14
172.9668 C6H3Cl2N2+ 4 172.9668 0
184.9668 C7H3Cl2N2+ 4 184.9668 0.02
188.001 C9H3ClN3+ 5 188.001 0.06
194.9637 C9H3Cl2N+ 3 194.9637 -0.27
195.9589 C8H2Cl2N2+ 3 195.959 -0.23
196.9668 C8H3Cl2N2+ 4 196.9668 0.03
197.0113 C8H6ClN2O2+ 2 197.0112 0.56
197.9623 C7H2Cl2N3+ 4 197.962 1.23
205.9326 C7H3Cl3N+ 3 205.9326 0.27
210.9693 C11ClN2O+ 5 210.9694 -0.27
214.9772 C8H5Cl2N2O+ 3 214.9773 -0.62
221.9622 C9H2Cl2N3+ 4 221.962 0.93
222.9699 C9H3Cl2N3+ 5 222.9699 -0.01
230.9278 C8H2Cl3N2+ 3 230.9278 -0.12
240.9012 C7H3Cl4N+ 3 240.9014 -1.01
251.8931 C8H2Cl4N+ 3 251.8936 -2
254.9959 C10H7Cl2N3O+ 2 254.9961 -0.76
256.9305 C9H2Cl3N3+ 4 256.9309 -1.44
257.9387 C9H3Cl3N3+ 5 257.9387 0.06
267.9669 C10H4Cl2N3O2+ 2 267.9675 -2.32
268.9752 C10H5Cl2N3O2+ 1 268.9753 -0.31
282.9912 C11H7Cl2N3O2+ 1 282.991 0.7
285.9336 C10H3Cl3N3O+ 3 285.9336 -0.17
291.8999 C9H2Cl4N3+ 4 291.8997 0.44
302.9368 C10H4Cl3N3O2+ 2 302.9364 1.58
303.9441 C10H5Cl3N3O2+ 1 303.9442 -0.27
338.9126 C10H5Cl4N3O2+ 1 338.913 -1.19
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
53.0022 11958.7 11
55.0542 26592.4 26
57.0699 123617.7 123
58.0651 4989.5 4
62.0235 17890.5 17
62.9632 13648.5 13
62.9994 8118.1 8
63.0313 42181.9 41
64.9786 3719.6 3
67.0542 14523 14
69.0699 14005.5 13
72.9839 6583.3 6
73.0283 10718.2 10
74.015 3695.7 3
77.0469 129632.6 129
81.0095 3121.1 3
81.0698 12239.6 12
82.9449 7297.3 7
84.9839 53292.2 53
86.9632 36102.1 35
86.9745 36021.1 35
90.0549 15467.6 15
91.0307 37511.4 37
91.0627 61573.9 61
94.0177 10880.3 10
95.0256 7337.7 7
98.9995 4650.6 4
100.018 2948.5 2
105.0462 4337.6 4
106.945 4822.8 4
108.0334 46159 45
108.9839 70695.5 70
112.9788 9868 9
116.906 153990.6 153
118.0287 2847.3 2
119.062 42378.4 42
120.9606 21328.2 21
123.995 6476.5 6
126.9945 37294.9 37
128.0023 56378.1 56
130.0053 2594.8 2
132.9606 1003816.9 999
133.9791 3311.9 3
135.9946 5994 5
144.9606 59453.3 59
145.0047 15259.9 15
148.99 4073.6 4
149.998 19437.8 19
151.9897 3852.5 3
154.0053 7843.1 7
155.0005 4404.4 4
156.961 4027.3 4
157.9558 3118.2 3
158.9638 4694.4 4
159.0211 3635.6 3
160.9554 3218.9 3
161.9635 3715.2 3
161.9979 15949.1 15
162.9711 72613.1 72
163.9662 5390.4 5
164.0009 44523 44
169.956 4316 4
170.9637 354855.7 353
172.9668 580768.8 577
184.9668 247637.2 246
188.001 24291.7 24
194.9637 32155.6 32
195.9589 40704.6 40
196.9668 180997.7 180
197.0113 16224.2 16
197.9623 12306.9 12
205.9326 81118.6 80
210.9693 5148.4 5
214.9772 9615.2 9
221.9622 12795.6 12
222.9699 173446.2 172
230.9278 18446.5 18
240.9012 3110.8 3
251.8931 5157.8 5
254.9959 8835.8 8
256.9305 14727 14
257.9387 198630 197
267.9669 3504.8 3
268.9752 672447.6 669
282.9912 12343 12
285.9336 8314.6 8
291.8999 2909.9 2
302.9368 5739.9 5
303.9441 196971.2 196
338.9126 5143.4 5
//
