ACCESSION: MSBNK-LCSB-LU065106
RECORD_TITLE: Fenchlorazole-ethyl; LC-ESI-QFT; MS2; CE: 90; 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 9778
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9777
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 48933110.10938
MS$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$SPLASH: splash10-0089-2910000000-6ddee1e9596bba945c9e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 2 53.0022 1.6
55.0542 C4H7+ 1 55.0542 -0.04
57.0699 C4H9+ 1 57.0699 0.14
58.0652 C3H8N+ 1 58.0651 0.67
62.0236 CH4NO2+ 1 62.0237 -0.86
62.9632 CClO+ 1 62.9632 -0.86
62.9994 C2H4Cl+ 1 62.9996 -3.59
63.0313 CH5NO2+ 1 63.0315 -2.5
64.9786 CH2ClO+ 1 64.9789 -4.37
67.0543 C5H7+ 1 67.0542 0.55
69.0699 C5H9+ 1 69.0699 -0.33
72.9839 C3H2Cl+ 1 72.984 -1.28
73.0283 C3H5O2+ 2 73.0284 -0.79
74.015 C6H2+ 1 74.0151 -0.79
77.0469 C2H7NO2+ 1 77.0471 -2.42
81.01 C2H6ClO+ 2 81.0102 -1.77
81.0698 C6H9+ 1 81.0699 -1.02
82.945 CHCl2+ 1 82.945 -0.12
84.9839 C4H2Cl+ 1 84.984 -0.12
86.9632 C3ClO+ 2 86.9632 0.12
86.9745 C2ClN2+ 1 86.9745 0.26
90.0549 C3H8NO2+ 1 90.055 -0.35
91.0307 C4H8Cl+ 1 91.0309 -1.84
91.0627 C3H9NO2+ 1 91.0628 -1.42
94.0178 C3H7ClO+ 2 94.018 -1.62
95.0256 C3H8ClO+ 2 95.0258 -1.83
98.9996 C5H4Cl+ 1 98.9996 -0.15
100.0181 C7H2N+ 1 100.0182 -0.54
106.9449 C3HCl2+ 1 106.945 -0.83
108.0334 C4H9ClO+ 3 108.0336 -2.16
108.984 C6H2Cl+ 1 108.984 0.11
112.9788 C5H2ClO+ 3 112.9789 -0.56
116.906 CCl3+ 1 116.906 -0.18
118.0287 C7H4NO+ 2 118.0287 -0.72
119.062 C7H7N2+ 1 119.0604 13.24
120.9606 C4H3Cl2+ 1 120.9606 -0.35
123.9947 C6H3ClN+ 2 123.9949 -1.01
126.9944 C6H4ClO+ 3 126.9945 -0.8
128.0023 C6H5ClO+ 4 128.0023 -0.29
130.0054 C5H5ClNO+ 4 130.0054 0.13
132.9606 C5H3Cl2+ 1 132.9606 -0.09
133.9791 C7HClN+ 1 133.9792 -0.44
135.9948 C7H3ClN+ 2 135.9949 -0.05
144.9606 C6H3Cl2+ 2 144.9606 -0.39
145.0051 C6H6ClO2+ 4 145.0051 0.11
148.9901 C7H2ClN2+ 3 148.9901 -0.21
149.9978 C7H3ClN2+ 4 149.9979 -0.7
151.9897 C7H3ClNO+ 3 151.9898 -0.21
154.0055 C7H5ClNO+ 4 154.0054 0.43
155.0009 C6H4ClN2O+ 4 155.0007 1.25
156.9603 C7H3Cl2+ 2 156.9606 -2.09
157.9557 C6H2Cl2N+ 2 157.9559 -0.97
159.0208 C7H8ClO2+ 3 159.0207 0.36
161.9636 C6H4Cl2O+ 3 161.9634 1.33
161.998 C8H3ClN2+ 4 161.9979 0.42
162.9712 C6H5Cl2O+ 4 162.9712 0.03
164.0009 C7H3ClN3+ 5 164.001 -0.46
169.9558 C7H2Cl2N+ 2 169.9559 -0.7
170.9637 C7H3Cl2N+ 3 170.9637 -0.05
172.9668 C6H3Cl2N2+ 4 172.9668 0.26
184.9668 C7H3Cl2N2+ 4 184.9668 -0.15
188.001 C9H3ClN3+ 5 188.001 0.06
194.9637 C9H3Cl2N+ 3 194.9637 0.05
195.959 C8H2Cl2N2+ 3 195.959 0.32
196.9668 C8H3Cl2N2+ 4 196.9668 -0.12
197.9619 C7H2Cl2N3+ 4 197.962 -0.7
205.9324 C7H3Cl3N+ 3 205.9326 -0.62
210.9692 C11ClN2O+ 5 210.9694 -0.78
221.9615 C9H2Cl2N3+ 4 221.962 -2.17
222.9698 C9H3Cl2N3+ 5 222.9699 -0.14
230.9278 C8H2Cl3N2+ 3 230.9278 -0.06
254.9955 C10H7Cl2N3O+ 2 254.9961 -2.26
256.9307 C9H2Cl3N3+ 4 256.9309 -0.61
257.9386 C9H3Cl3N3+ 5 257.9387 -0.53
268.9752 C10H5Cl2N3O2+ 1 268.9753 -0.54
303.944 C10H5Cl3N3O2+ 1 303.9442 -0.67
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
53.0023 12644.7 12
55.0542 38257.3 36
57.0699 82640.3 79
58.0652 4844.3 4
62.0236 36915.1 35
62.9632 14604.2 14
62.9994 10148.4 9
63.0313 75145.1 72
64.9786 4636.1 4
67.0543 7690.6 7
69.0699 17404.3 16
72.9839 33007.4 31
73.0283 7760.9 7
74.015 24977.1 24
77.0469 162508.6 156
81.01 3675.5 3
81.0698 6214 5
82.945 42390.5 40
84.9839 46426.8 44
86.9632 89973.8 86
86.9745 45956.4 44
90.0549 19924.4 19
91.0307 52351.8 50
91.0627 51907.9 49
94.0178 16924.3 16
95.0256 7061.4 6
98.9996 8138.9 7
100.0181 24072.2 23
106.9449 14714.9 14
108.0334 87932.5 84
108.984 233419.5 224
112.9788 6605.9 6
116.906 155921.2 150
118.0287 11303.1 10
119.062 22098.8 21
120.9606 20455.6 19
123.9947 13999.5 13
126.9944 31533.8 30
128.0023 41340.1 39
130.0054 5082.2 4
132.9606 1037764.8 999
133.9791 7583.1 7
135.9948 20518.4 19
144.9606 81958.9 78
145.0051 7647.9 7
148.9901 2637.4 2
149.9978 27241.2 26
151.9897 9628.4 9
154.0055 26450.2 25
155.0009 5474.8 5
156.9603 4697.9 4
157.9557 6539.1 6
159.0208 3842.9 3
161.9636 5651.5 5
161.998 34183.8 32
162.9712 61004.5 58
164.0009 160752.3 154
169.9558 5587.3 5
170.9637 245327.1 236
172.9668 396193.2 381
184.9668 38174.9 36
188.001 136556.2 131
194.9637 31182.6 30
195.959 34887.6 33
196.9668 125254.5 120
197.9619 13115.5 12
205.9324 58665.3 56
210.9692 4012.4 3
221.9615 5879 5
222.9698 221378.1 213
230.9278 6003.6 5
254.9955 18368.9 17
256.9307 3531.9 3
257.9386 38751.3 37
268.9752 180698.6 173
303.944 5072.1 4
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