ACCESSION: MSBNK-LCSB-LU046203
RECORD_TITLE: Penoxsulam; LC-ESI-QFT; MS2; CE: 45; 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 462
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 8164
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8162
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Penoxsulam
CH$NAME: 2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H14F5N5O5S
CH$EXACT_MASS: 483.0636
CH$SMILES: COC1=CN=C(OC)N2N=C(NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)N=C12
CH$IUPAC: InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)
CH$LINK: CAS
219714-96-2
CH$LINK: CHEBI
81776
CH$LINK: KEGG
C18481
CH$LINK: PUBCHEM
CID:11784975
CH$LINK: INCHIKEY
SYJGKVOENHZYMQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9959655
AC$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 45
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$CHROMATOGRAPHY: RETENTION_TIME 15.597 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 484.0709
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10458371.09375
MS$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$SPLASH: splash10-0002-0900000000-66d2e90b0442e039eb73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.65
57.0208 C2H3NO+ 1 57.0209 -1.21
58.0287 C2H4NO+ 1 58.0287 -0.17
65.0197 C2H3F2+ 1 65.0197 -1.09
66.0338 C4H4N+ 1 66.0338 -0.27
67.029 C3H3N2+ 1 67.0291 -0.96
68.0368 C3H4N2+ 1 68.0369 -2.01
68.0495 C4H6N+ 1 68.0495 -0.03
69.0446 C3H5N2+ 1 69.0447 -2.13
70.0287 C3H4NO+ 1 70.0287 -1.29
71.0477 C2H5N3+ 1 71.0478 -1.44
72.0442 C3H6NO+ 1 72.0444 -2.46
79.029 C4H3N2+ 1 79.0291 -1.2
80.0368 C4H4N2+ 1 80.0369 -1.03
81.0447 C4H5N2+ 2 81.0447 -0.38
82.0288 C4H4NO+ 2 82.0287 0.49
83 C3HNO2+ 1 83.0002 -1.58
83.0603 C4H7N2+ 1 83.0604 -1.29
84.0318 C3H4N2O+ 2 84.0318 -0.04
84.0444 C4H6NO+ 2 84.0444 0.11
86.0237 C3H4NO2+ 2 86.0237 0.09
88.0393 C3H6NO2+ 3 88.0393 -0.31
92.0368 C5H4N2+ 3 92.0369 -0.56
93.0448 C5H5N2+ 3 93.0447 0.61
94.0398 C4H4N3+ 3 94.04 -1.7
95.0239 C4H3N2O+ 3 95.024 -0.88
95.0476 C4H5N3+ 3 95.0478 -1.98
95.0604 C5H7N2+ 3 95.0604 0.23
96.0317 C4H4N2O+ 3 96.0318 -1.08
96.0556 C4H6N3+ 4 96.0556 -0.51
97.0396 C4H5N2O+ 3 97.0396 -0.03
105.0334 C7H5O+ 5 105.0335 -0.87
106.04 C5H4N3+ 4 106.04 -0.18
107.0239 C5H3N2O+ 5 107.024 -0.8
108.0318 C5H4N2O+ 5 108.0318 -0.26
108.043 C4H4N4+ 7 108.043 -0.57
108.0552 C5H6N3+ 3 108.0556 -3.63
109.0396 C5H5N2O+ 5 109.0396 -0.64
110.0238 C5H4NO2+ 6 110.0237 0.97
110.0347 C4H4N3O+ 5 110.0349 -1.48
110.0475 C5H6N2O+ 5 110.0475 0.37
110.0587 C4H6N4+ 7 110.0587 -0.42
111.0188 C4H3N2O2+ 3 111.0189 -1.24
111.0552 C5H7N2O+ 5 111.0553 -0.56
111.0664 C4H7N4+ 7 111.0665 -0.73
112.0267 C4H4N2O2+ 3 112.0267 -0.17
112.0505 C4H6N3O+ 5 112.0505 -0.43
113.0346 C4H5N2O2+ 3 113.0346 0.81
115.0612 C3H7N4O+ 7 115.0614 -2.14
122.9899 C6H3OS+ 8 122.9899 0
123.0426 C5H5N3O+ 6 123.0427 -0.66
124.0267 C5H4N2O2+ 6 124.0267 0.1
124.0505 C5H6N3O+ 6 124.0505 -0.38
125.0345 C5H5N2O2+ 6 125.0346 -0.61
125.0582 C5H7N3O+ 6 125.0584 -1.14
127.0501 C5H7N2O2+ 6 127.0502 -0.72
129.0406 C3H5N4O2+ 7 129.0407 -0.97
133.0263 C6H4F3+ 9 133.026 2.73
135.044 C8H7O2+ 9 135.0441 -0.34
136.0618 C5H6N5+ 7 136.0618 -0.11
137.0457 C5H5N4O+ 8 137.0458 -0.38
138.0536 C5H6N4O+ 8 138.0536 -0.36
139.0377 C2H7F4O2+ 8 139.0377 0.39
139.0502 C6H7N2O2+ 8 139.0502 -0.32
140.0216 C5H4N2O3+ 8 140.0216 -0.45
140.0454 C5H6N3O2+ 8 140.0455 -0.5
141.0145 C2H2F3N3O+ 6 141.0144 0.26
143.0562 C4H7N4O2+ 8 143.0564 -0.73
144.9917 CH2F3N3S+ 11 144.9916 0.57
148.051 CH12N2O4S+ 12 148.0512 -1.25
149.0213 C6H4F3O+ 13 149.0209 2.98
149.0345 C7H5N2O2+ 8 149.0346 -0.33
149.0456 C6H5N4O+ 13 149.0458 -1.28
150.0297 C6H4N3O2+ 11 150.0298 -0.9
150.041 C5H4N5O+ 9 150.041 -0.01
150.0536 C6H6N4O+ 13 150.0536 -0.03
151.0166 C6H3F4+ 13 151.0165 0.34
151.0493 C2H7F4N2O+ 11 151.0489 2.47
151.0611 F3H14O3S+ 12 151.061 0.69
152.0454 C6H6N3O2+ 12 152.0455 -0.05
153.0532 C6H7N3O2+ 11 153.0533 -0.43
154.061 C6H8N3O2+ 11 154.0611 -0.4
156.0558 C6H8F4+ 13 156.0557 0.63
159.0075 CH4F5O3+ 14 159.0075 0.03
160.0129 C2H2F4N3O+ 13 160.0129 0.61
161.0207 C2H3F4N3O+ 10 161.0207 -0.04
162.0411 C3H6F4N2O+ 15 162.0411 0.06
164.0566 C6H6N5O+ 15 164.0567 -0.4
165.0645 C6H7N5O+ 15 165.0645 -0.19
166.0723 C6H8N5O+ 14 166.0723 -0.45
171.0251 C8H5F2O2+ 18 171.0252 -0.49
172.0174 C5H6N3O2S+ 20 172.0175 -0.58
172.9866 C2H2F3N3OS+ 14 172.9865 0.47
176.0343 C9H6NO3+ 19 176.0342 0.46
177.0158 C7H4F3O2+ 16 177.0158 0.09
177.0407 C7H5N4O2+ 19 177.0407 -0.22
177.0644 C7H7N5O+ 19 177.0645 -0.51
178.03 C9H5FNO2+ 20 178.0299 0.9
178.0723 C7H8N5O+ 18 178.0723 -0.23
179.0563 C7H7N4O2+ 20 179.0564 -0.36
180.0515 C6H6N5O2+ 20 180.0516 -0.32
187.0501 C10H7N2O2+ 20 187.0502 -0.4
188.9825 C4H4F3O3S+ 15 188.9828 -1.28
194.0673 C4H10F4N2O2+ 20 194.0673 0.23
195.075 C7H9N5O2+ 20 195.0751 -0.32
198.0361 C9H6F2NO2+ 26 198.0361 -0.17
199.0059 C8H7O4S+ 28 199.006 -0.37
201.0159 CH4F5N3O3+ 20 201.0167 -4.16
202.0235 C9H5F3O2+ 22 202.0236 -0.42
217.052 C10H6FN4O+ 29 217.052 -0.21
228.044 C11H5FN4O+ 30 228.0442 -0.65
228.0649 C5H14N3O5S+ 32 228.0649 -0.06
240.0185 C7H6N5O3S+ 32 240.0186 -0.53
243.0878 C9H13F4NO2+ 22 243.0877 0.52
250.9985 C9H6F3O3S+ 35 250.9984 0.43
254.0675 C9H10F4N2O2+ 32 254.0673 0.8
269.0314 C7H8F3N4O2S+ 36 269.0315 -0.09
269.0903 C5H12F5N5O2+ 26 269.0906 -0.87
280.0834 C11H12F4N2O2+ 28 280.0829 1.53
282.0619 C11H10F2N5S+ 35 282.0619 -0.32
296.0408 C11H8F2N5OS+ 33 296.0412 -1.29
298.0734 C14H9FN5O2+ 34 298.0735 -0.38
308.0768 C15H11F3N2O2+ 31 308.0767 0.18
312.0727 C14H10N5O4+ 28 312.0727 0.06
315.0759 C11H15N4O5S+ 29 315.0758 0.32
324.0704 C13H9F3N5O2+ 30 324.0703 0.41
335.0826 C14H11F2N5O3+ 18 335.0824 0.4
365.0735 C15H10F3N5O3+ 18 365.073 1.19
380.0965 C16H13F3N5O3+ 6 380.0965 -0.06
444.0586 C16H13F3N5O5S+ 3 444.0584 0.35
484.0706 C16H15F5N5O5S+ 1 484.0709 -0.63
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
56.0494 50503.4 9
57.0208 17767.7 3
58.0287 5389.8 1
65.0197 14309.9 2
66.0338 6857.5 1
67.029 11546 2
68.0368 5979.6 1
68.0495 10509.7 1
69.0446 20636 3
70.0287 85946.9 15
71.0477 9871.9 1
72.0442 5474.5 1
79.029 14800 2
80.0368 8525.2 1
81.0447 102677.7 19
82.0288 9096 1
83 16320.8 3
83.0603 53367.4 9
84.0318 7634.6 1
84.0444 16550 3
86.0237 11573.4 2
88.0393 22993.1 4
92.0368 11666.1 2
93.0448 6258.5 1
94.0398 16199.3 3
95.0239 10298.8 1
95.0476 16102.4 2
95.0604 79561.9 14
96.0317 12383.1 2
96.0556 24873.4 4
97.0396 64449.7 11
105.0334 12414.2 2
106.04 101625 18
107.0239 26626.5 4
108.0318 14539 2
108.043 145473.2 27
108.0552 17985.5 3
109.0396 44844 8
110.0238 7630.3 1
110.0347 17849.8 3
110.0475 8730.3 1
110.0587 12398.9 2
111.0188 10134.5 1
111.0552 68886.5 12
111.0664 11271.4 2
112.0267 13799.7 2
112.0505 12366.3 2
113.0346 6705.7 1
115.0612 16635.7 3
122.9899 16890 3
123.0426 45924.9 8
124.0267 670465 124
124.0505 244900 45
125.0345 51129.8 9
125.0582 41494.7 7
127.0501 31685.3 5
129.0406 20233.6 3
133.0263 5689.1 1
135.044 32425.3 6
136.0618 577959.7 107
137.0457 47542.3 8
138.0536 8811.1 1
139.0377 63526.2 11
139.0502 697221.8 129
140.0216 30550.5 5
140.0454 70631 13
141.0145 16563.3 3
143.0562 8874.2 1
144.9917 50742.5 9
148.051 7918.2 1
149.0213 6504.5 1
149.0345 9903.6 1
149.0456 27563.2 5
150.0297 16568.5 3
150.041 19028.6 3
150.0536 12328.4 2
151.0166 15811.2 2
151.0493 15784.4 2
151.0611 8049.5 1
152.0454 772346.2 143
153.0532 220546.4 41
154.061 48326.1 8
156.0558 19027.5 3
159.0075 10173.3 1
160.0129 32723.6 6
161.0207 15492.1 2
162.0411 12527.4 2
164.0566 2022718.8 376
165.0645 291578.3 54
166.0723 848086.5 157
171.0251 13270.5 2
172.0174 10768.8 2
172.9866 16385.5 3
176.0343 15453.2 2
177.0158 81762.1 15
177.0407 38736.3 7
177.0644 267015.8 49
178.03 7417.1 1
178.0723 40983.1 7
179.0563 29847.6 5
180.0515 636911.4 118
187.0501 12964.2 2
188.9825 11470.1 2
194.0673 1802554.9 335
195.075 5367427.5 999
198.0361 9490.4 1
199.0059 8342.3 1
201.0159 24671.2 4
202.0235 12466.1 2
217.052 13272.6 2
228.044 10217.5 1
228.0649 10949 2
240.0185 129856.6 24
243.0878 19844.6 3
250.9985 47908.4 8
254.0675 7534.2 1
269.0314 5476.6 1
269.0903 37325.8 6
280.0834 10261.4 1
282.0619 28010.1 5
296.0408 8163.1 1
298.0734 177633.2 33
308.0768 9603.5 1
312.0727 31976.2 5
315.0759 14199.7 2
324.0704 7030 1
335.0826 18607.9 3
365.0735 5387.4 1
380.0965 13883.2 2
444.0586 59019.3 10
484.0706 7094.1 1
//
