ACCESSION: MSBNK-LCSB-LU065104
RECORD_TITLE: Fenchlorazole-ethyl; 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 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 9824
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9821
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.831 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 21888001.625
MS$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$SPLASH: splash10-0ul0-1947000000-6edada06c10f930834ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.95
55.0543 C4H7+ 1 55.0542 0.86
57.0699 C4H9+ 1 57.0699 0.21
58.0651 C3H8N+ 1 58.0651 -0.51
62.9633 CClO+ 1 62.9632 0.54
62.9994 C2H4Cl+ 1 62.9996 -3.23
63.0313 CH5NO2+ 1 63.0315 -2.8
67.0541 C5H7+ 1 67.0542 -1.38
69.0698 C5H9+ 1 69.0699 -0.55
73.0284 C3H5O2+ 2 73.0284 -0.58
77.047 C2H7NO2+ 1 77.0471 -1.83
81.0699 C6H9+ 1 81.0699 -0.26
84.984 C4H2Cl+ 1 84.984 -0.03
86.9632 C3ClO+ 2 86.9632 0.3
86.9745 C2ClN2+ 1 86.9745 0.79
90.0547 C3H8NO2+ 1 90.055 -2.72
91.0308 C4H8Cl+ 1 91.0309 -1
91.0627 C3H9NO2+ 1 91.0628 -1.33
94.0178 C3H7ClO+ 2 94.018 -1.79
95.0257 C3H8ClO+ 2 95.0258 -0.95
105.0462 C6H5N2+ 1 105.0447 13.85
108.0334 C4H9ClO+ 2 108.0336 -1.8
108.9838 C6H2Cl+ 1 108.984 -1.43
116.906 CCl3+ 1 116.906 0.15
119.0621 C7H7N2+ 1 119.0604 14.07
120.9608 C4H3Cl2+ 1 120.9606 1.61
126.9946 C6H4ClO+ 3 126.9945 0.28
128.0024 C6H5ClO+ 4 128.0023 0.07
132.9607 C5H3Cl2+ 1 132.9606 0.26
133.0777 C8H9N2+ 1 133.076 12.94
144.9606 C6H3Cl2+ 2 144.9606 -0.5
145.0051 C6H6ClO2+ 5 145.0051 0.22
149.9981 C7H3ClN2+ 3 149.9979 1.23
155.0004 C6H4ClN2O+ 4 155.0007 -1.41
156.9607 C7H3Cl2+ 2 156.9606 0.34
159.0211 C7H8ClO2+ 3 159.0207 2.28
160.9556 C6H3Cl2O+ 3 160.9555 0.19
162.9713 C6H5Cl2O+ 4 162.9712 0.6
163.966 C8HClO2+ 3 163.966 0.25
164.001 C7H3ClN3+ 5 164.001 -0.08
170.9638 C7H3Cl2N+ 3 170.9637 0.31
172.9669 C6H3Cl2N2+ 4 172.9668 0.53
184.9669 C7H3Cl2N2+ 4 184.9668 0.51
194.964 C9H3Cl2N+ 3 194.9637 1.69
195.9588 C8H2Cl2N2+ 3 195.959 -0.85
196.9669 C8H3Cl2N2+ 4 196.9668 0.57
197.0109 C8H6ClN2O2+ 2 197.0112 -1.53
197.9618 C7H2Cl2N3+ 4 197.962 -0.93
205.9327 C7H3Cl3N+ 3 205.9326 0.78
209.9269 C9Cl2O2+ 3 209.927 -0.32
212.9615 C8H3Cl2N2O+ 4 212.9617 -0.9
214.9774 C8H5Cl2N2O+ 3 214.9773 0.16
222.9697 C9H3Cl2N3+ 5 222.9699 -0.62
230.9279 C8H2Cl3N2+ 3 230.9278 0.28
240.9018 C7H3Cl4N+ 3 240.9014 1.78
251.8935 C8H2Cl4N+ 2 251.8936 -0.49
256.931 C9H2Cl3N3+ 4 256.9309 0.58
257.9388 C9H3Cl3N3+ 5 257.9387 0.3
267.968 C10H4Cl2N3O2+ 2 267.9675 2
268.9754 C10H5Cl2N3O2+ 1 268.9753 0.14
282.9913 C11H7Cl2N3O2+ 1 282.991 1.03
285.9331 C10H3Cl3N3O+ 3 285.9336 -1.88
291.9003 C9H2Cl4N3+ 4 291.8997 1.8
301.9289 C10H3Cl3N3O2+ 2 301.9285 1.11
302.9368 C10H4Cl3N3O2+ 2 302.9364 1.58
303.9443 C10H5Cl3N3O2+ 1 303.9442 0.43
317.9595 C11H7Cl3N3O2+ 1 317.9598 -1.13
319.895 C10H2Cl4N3O+ 3 319.8946 1.18
338.9133 C10H5Cl4N3O2+ 1 338.913 0.79
373.8821 C10H5Cl5N3O2+ 1 373.8819 0.45
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
53.0022 5719.3 4
55.0543 21909.4 18
57.0699 137018 113
58.0651 2365.8 1
62.9633 5458.9 4
62.9994 6904.5 5
63.0313 12068.5 9
67.0541 19927.6 16
69.0698 24023 19
73.0284 16367.8 13
77.047 44640.6 36
81.0699 15204 12
84.984 29226.2 24
86.9632 4406.7 3
86.9745 7660.9 6
90.0547 5743.4 4
91.0308 8064.6 6
91.0627 20719.5 17
94.0178 3188.2 2
95.0257 3794 3
105.0462 2412.3 1
108.0334 12732.3 10
108.9838 5153.4 4
116.906 111321.3 91
119.0621 34650.2 28
120.9608 12382.4 10
126.9946 32654.5 26
128.0024 35384.5 29
132.9607 360407.9 297
133.0777 23034 19
144.9606 14652.6 12
145.0051 11708.6 9
149.9981 5598.8 4
155.0004 3580.8 2
156.9607 3564.8 2
159.0211 3367.8 2
160.9556 4202.4 3
162.9713 32377.2 26
163.966 4110.4 3
164.001 4139.2 3
170.9638 212296.4 175
172.9669 504386.5 416
184.9669 550313.6 454
194.964 8760.2 7
195.9588 18404.1 15
196.9669 34244.5 28
197.0109 6222.3 5
197.9618 6497 5
205.9327 29464.8 24
209.9269 5405.5 4
212.9615 7272.2 6
214.9774 3287.4 2
222.9697 12342.7 10
230.9279 31983.3 26
240.9018 6286.2 5
251.8935 7951.4 6
256.931 14958.9 12
257.9388 340698.7 281
267.968 4397.2 3
268.9754 477731.5 394
282.9913 7460 6
285.9331 32459.5 26
291.9003 16782.6 13
301.9289 7215.9 5
302.9368 35198.6 29
303.9443 1209852.2 999
317.9595 20406.9 16
319.895 5491.7 4
338.9133 218756.7 180
373.8821 145074 119
//
