ACCESSION: MSBNK-LCSB-LU046204
RECORD_TITLE: Penoxsulam; 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 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 8118
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8115
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.597 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 10094267.375
MS$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$SPLASH: splash10-0hgd-1900000000-b049aece7a4a3df22c8c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0181 C3H2N+ 1 52.0182 -1.86
53.0137 C2HN2+ 1 53.0134 4.64
53.026 C3H3N+ 1 53.026 0.77
53.9975 C2NO+ 1 53.9974 0.22
54.0338 C3H4N+ 1 54.0338 0.14
55.0179 C3H3O+ 1 55.0178 0.6
55.0292 C2H3N2+ 1 55.0291 1.38
55.0417 C3H5N+ 1 55.0417 0.56
56.0131 C2H2NO+ 1 56.0131 -0.3
56.037 C2H4N2+ 1 56.0369 1.85
56.0495 C3H6N+ 1 56.0495 -0.31
57.0209 C2H3NO+ 1 57.0209 -0.4
57.0447 C2H5N2+ 1 57.0447 0.04
58.0288 C2H4NO+ 1 58.0287 1.54
58.04 CH4N3+ 1 58.04 0.24
60.0444 C2H6NO+ 1 60.0444 -0.16
64.0181 C4H2N+ 1 64.0182 -0.75
65.0135 C3HN2+ 1 65.0134 0.65
65.0197 C2H3F2+ 1 65.0197 -0.51
66.0212 C3H2N2+ 1 66.0212 -1.38
66.0338 C4H4N+ 1 66.0338 -0.27
67.029 C3H3N2+ 1 67.0291 -0.85
67.0417 C4H5N+ 1 67.0417 0.13
68.0131 C3H2NO+ 1 68.0131 0.21
68.0243 C2H2N3+ 1 68.0243 -0.96
68.0368 C3H4N2+ 1 68.0369 -1.45
68.0494 C4H6N+ 1 68.0495 -1.6
69.0084 C2HN2O+ 1 69.0083 0.53
69.0447 C3H5N2+ 1 69.0447 -0.36
70.0287 C3H4NO+ 1 70.0287 -0.74
71.0478 C2H5N3+ 1 71.0478 -0.15
72.0443 C3H6NO+ 1 72.0444 -0.87
74.0963 C4H12N+ 1 74.0964 -1.03
79.029 C4H3N2+ 2 79.0291 -0.43
80.0131 C4H2NO+ 2 80.0131 -0.1
80.0369 C4H4N2+ 2 80.0369 -0.46
81.0447 C4H5N2+ 2 81.0447 0.09
82.0287 C4H4NO+ 2 82.0287 -0.54
82.04 C3H4N3+ 3 82.04 0.08
82.0526 C4H6N2+ 2 82.0525 0.14
83.0001 C3HNO2+ 2 83.0002 -0.47
83.0239 C3H3N2O+ 2 83.024 -1.65
83.0603 C4H7N2+ 2 83.0604 -0.37
84.0192 C2H2N3O+ 2 84.0192 -0.01
84.0318 C3H4N2O+ 2 84.0318 -0.4
84.0445 C4H6NO+ 2 84.0444 1.74
85.0397 C3H5N2O+ 2 85.0396 0.62
85.0509 C2H5N4+ 1 85.0509 0.77
86.0237 C3H4NO2+ 2 86.0237 0.18
88.0392 C3H6NO2+ 3 88.0393 -0.91
92.0249 CH4F4+ 4 92.0244 5.9
92.0369 C5H4N2+ 3 92.0369 -0.4
93.0083 C4HN2O+ 2 93.0083 -0.45
93.032 C4H3N3+ 3 93.0321 -1.9
93.0447 C5H5N2+ 3 93.0447 -0.21
94.0287 C5H4NO+ 5 94.0287 -0.04
94.04 C4H4N3+ 4 94.04 0.17
94.0527 C5H6N2+ 3 94.0525 1.27
95.0239 C4H3N2O+ 3 95.024 -0.64
95.0477 C4H5N3+ 3 95.0478 -1.18
95.0604 C5H7N2+ 3 95.0604 0.15
96.0318 C4H4N2O+ 3 96.0318 -0.37
96.0444 C5H6NO+ 5 96.0444 -0.4
96.0556 C4H6N3+ 4 96.0556 -0.19
97.0397 C4H5N2O+ 3 97.0396 0.28
97.0508 C3H5N4+ 5 97.0509 -0.45
98.0238 C4H4NO2+ 2 98.0237 1.93
98.0352 F4H6O+ 5 98.0349 2.26
98.0474 C4H6N2O+ 3 98.0475 -0.23
98.0587 C3H6N4+ 5 98.0587 0.05
99.0553 C4H7N2O+ 3 99.0553 0.1
101.0198 C5H3F2+ 3 101.0197 1.05
102.0274 F3H3N3+ 3 102.0274 0.26
105.0336 C7H5O+ 5 105.0335 0.87
105.045 C6H5N2+ 4 105.0447 2.15
106.04 C5H4N3+ 4 106.04 0.11
107.013 C6H3O2+ 6 107.0128 1.94
107.024 C5H3N2O+ 5 107.024 0.06
108.043 C4H4N4+ 7 108.043 -0.15
108.0554 C5H6N3+ 4 108.0556 -1.8
109.0396 C5H5N2O+ 5 109.0396 -0.08
109.0509 C4H5N4+ 7 109.0509 -0.04
110.0238 C5H4NO2+ 6 110.0237 1.32
110.0349 C4H4N3O+ 5 110.0349 0.05
110.0475 C5H6N2O+ 5 110.0475 0.16
110.0586 C4H6N4+ 7 110.0587 -0.77
111.0189 C4H3N2O2+ 3 111.0189 -0.14
111.0553 C5H7N2O+ 5 111.0553 -0.08
111.0665 C4H7N4+ 7 111.0665 -0.25
112.0268 C4H4N2O2+ 3 112.0267 0.23
112.0505 C4H6N3O+ 5 112.0505 -0.43
113.0345 C4H5N2O2+ 3 113.0346 -0.68
115.0614 C3H7N4O+ 7 115.0614 0.11
118.0286 C2H3FN4O+ 7 118.0285 0.65
119.0354 C2H5F4N+ 7 119.0353 1.35
120.0556 C6H6N3+ 7 120.0556 -0.22
121.0033 C5HN2O2+ 5 121.0033 0.12
121.0398 C6H5N2O+ 7 121.0396 1.12
121.0508 C5H5N4+ 7 121.0509 -0.22
122.0348 C5H4N3O+ 6 122.0349 -0.51
122.9899 F3H2O4+ 8 122.99 -0.22
123.0426 C5H5N3O+ 6 123.0427 -0.73
123.0545 CH7F4N2+ 6 123.054 4
124.0268 C5H4N2O2+ 6 124.0267 0.71
124.0506 C2H8F4O+ 6 124.0506 -0.16
124.0616 FH11NO5+ 7 124.0616 0.12
125.0346 C5H5N2O2+ 6 125.0346 0.19
125.0458 C4H5N4O+ 7 125.0458 -0.08
125.0583 C5H7N3O+ 6 125.0584 -0.65
126.0662 C5H8N3O+ 6 126.0662 -0.26
127.0357 C7H5F2+ 4 127.0354 2.62
127.0501 C5H7N2O2+ 6 127.0502 -0.48
127.0615 CH9F4NO+ 7 127.0615 0.25
128.045 C4H6N3O2+ 7 128.0455 -3.53
129.0294 C4H5N2O3+ 4 129.0295 -0.6
129.0406 C3H5N4O2+ 7 129.0407 -0.74
129.0769 C4H9N4O+ 7 129.0771 -1.28
130.0226 C6H4F2O+ 7 130.0225 0.75
132.0181 C6H3F3+ 8 132.0181 -0.04
133.0261 C6H4F3+ 8 133.026 0.67
134.0349 C6H4N3O+ 9 134.0349 0.09
134.0459 CH9FNO5+ 7 134.0459 -0.41
135.0441 C8H7O2+ 10 135.0441 0.11
135.0537 CH10FNO5+ 7 135.0538 -0.05
135.0665 C6H7N4+ 12 135.0665 0.07
136.0618 C2H8F4N2+ 8 136.0618 -0.08
137.0347 C6H5N2O2+ 8 137.0346 1.31
137.0457 C5H5N4O+ 8 137.0458 -0.38
137.0585 C3H9F4O+ 9 137.0584 0.52
138.0299 C2H6F4O2+ 8 138.0298 0.6
138.0663 C3H10F4O+ 9 138.0662 0.65
139.0378 C2H7F4O2+ 9 139.0377 1.16
139.0502 C6H7N2O2+ 8 139.0502 0.01
140.0217 C5H4N2O3+ 8 140.0216 0.64
140.0453 C5H6N3O2+ 8 140.0455 -0.82
141.0147 C7H3F2O+ 7 141.0146 0.14
142.0375 C5H6N2O3+ 8 142.0373 1.31
143.0563 C4H7N4O2+ 7 143.0564 -0.41
145.0259 C7H4F3+ 8 145.026 -0.65
146.0461 C6H4N5+ 12 146.0461 0.06
148.0509 CH12N2O4S+ 12 148.0512 -1.97
148.0617 C6H6N5+ 12 148.0618 -0.21
149.0211 C6H4F3O+ 14 149.0209 1.55
149.0348 C7H5N2O2+ 9 149.0346 1.92
150.0409 C5H4N5O+ 9 150.041 -0.62
150.0468 CH11FN2O3S+ 10 150.0469 -0.7
150.0536 C6H6N4O+ 13 150.0536 -0.03
150.0777 C3H10F4N2+ 12 150.0775 1.29
151.0166 C6H3F4+ 13 151.0165 0.54
151.0489 C2H7F4N2O+ 10 151.0489 0.25
151.0611 F3H14O3S+ 12 151.061 0.59
152.0455 C3H8F4O2+ 12 152.0455 0.08
152.0561 C5H6N5O+ 10 152.0567 -3.58
153.0532 C6H7N3O2+ 11 153.0533 -0.52
153.0772 C3H11F4NO+ 13 153.0771 0.17
153.9943 C4H2N4OS+ 12 153.9944 -0.55
154.061 C6H8N3O2+ 11 154.0611 -0.5
155.0325 C8H8FS+ 11 155.0325 -0.31
155.0451 C6H7N2O3+ 8 155.0451 -0.44
155.0559 C5H7N4O2+ 13 155.0564 -2.62
156.0557 C6H8F4+ 13 156.0557 0.04
157.0481 C3H9F2N3S+ 12 157.048 0.62
158.0175 C7H4F2O2+ 13 158.0174 0.97
159.0076 CH4F5O3+ 15 159.0075 0.41
161.0348 C8H5N2O2+ 14 161.0346 1.24
164.0567 C6H6N5O+ 15 164.0567 -0.12
165.0646 C3H9F4N2O+ 16 165.0646 0.12
166.0723 C6H8N5O+ 14 166.0723 -0.08
170.0346 CH5F5N3O+ 15 170.0347 -0.73
171.0253 C8H5F2O2+ 18 171.0252 0.41
172.0174 C5H6N3O2S+ 20 172.0175 -0.76
176.0341 C9H6NO3+ 19 176.0342 -0.41
176.0565 C7H6N5O+ 19 176.0567 -0.79
177.0161 C7H4F3O2+ 15 177.0158 1.64
177.0323 C8H5F4+ 17 177.0322 0.37
177.0409 C4H7F4NO2+ 16 177.0407 1.01
177.0645 C7H7N5O+ 17 177.0645 0.09
178.0724 C7H8N5O+ 16 178.0723 0.11
179.0562 C7H7N4O2+ 20 179.0564 -1.04
180.0516 C6H6N5O2+ 20 180.0516 -0.07
181.0332 C4H4F3N4O+ 20 181.0332 0.17
185.0432 C3H9F4O4+ 22 185.0431 0.52
188.0495 C14H6N+ 21 188.0495 0.15
188.9832 C4H4F3O3S+ 16 188.9828 2.27
190.0409 C9H5FN3O+ 23 190.0411 -1.13
192.0518 C6H9FN2O4+ 20 192.0541 -12.15
194.0673 C4H10F4N2O2+ 20 194.0673 0.07
195.0751 C7H9N5O2+ 20 195.0751 -0.01
198.036 C9H6F2NO2+ 26 198.0361 -0.4
200.0695 C7H10F4NO+ 23 200.0693 0.83
201.0164 CH4F5N3O3+ 22 201.0167 -1.73
205.0276 CH8FN5O4S+ 24 205.0276 0.06
205.0606 C2H10F5N2O3+ 24 205.0606 -0.04
212.0237 C3H8F4N2O2S+ 28 212.0237 -0.08
215.0566 C7H9F4NO2+ 28 215.0564 0.91
219.036 C8H10FNO3S+ 26 219.036 0.17
227.0594 F5H12N4O2S+ 31 227.0596 -0.91
228.0649 C5H14N3O5S+ 32 228.0649 0.08
231.0312 C10H4FN4O2+ 32 231.0313 -0.13
240.0186 C7H6N5O3S+ 32 240.0186 -0.08
241.0726 C6H15N3O5S+ 32 241.0727 -0.32
243.0554 C16H7N2O+ 35 243.0553 0.31
243.088 C9H13F4NO2+ 24 243.0877 1.09
257.0467 C6H13F4O4S+ 39 257.0465 0.79
269.0309 C7H8F3N4O2S+ 33 269.0315 -1.91
296.0412 C11H8F2N5OS+ 34 296.0412 -0.16
298.0937 C11H14F4N2O3+ 20 298.0935 0.62
310.0562 C14H9F3N2O3+ 33 310.056 0.83
311.065 C11H11F4N2O4+ 31 311.0649 0.06
326.0884 C15H12N5O4+ 17 326.0884 -0.04
348.07 C12H14F2N4O4S+ 23 348.0698 0.38
PK$NUM_PEAK: 211
PK$PEAK: m/z int. rel.int.
52.0181 21703.6 13
53.0137 3184 2
53.026 6053.5 3
53.9975 15642.6 9
54.0338 40698.1 25
55.0179 5272.4 3
55.0292 13106.7 8
55.0417 6301.6 3
56.0131 5994.5 3
56.037 4620 2
56.0495 52708.7 33
57.0209 27996.9 17
57.0447 19133.2 12
58.0288 17485.4 11
58.04 13974.8 8
60.0444 3286.1 2
64.0181 2908.1 1
65.0135 9075.6 5
65.0197 23586.7 14
66.0212 6424.7 4
66.0338 15747.9 9
67.029 32757.8 20
67.0417 7133.6 4
68.0131 11699.3 7
68.0243 7430.5 4
68.0368 32299.4 20
68.0494 30494.2 19
69.0084 8235.6 5
69.0447 98000.2 61
70.0287 181262.5 114
71.0478 9463.1 5
72.0443 4567.3 2
74.0963 3839.2 2
79.029 76082.8 47
80.0131 6485.8 4
80.0369 39921.6 25
81.0447 228979.7 144
82.0287 23815.7 15
82.04 10072.4 6
82.0526 7059.5 4
83.0001 30075.4 18
83.0239 29246.6 18
83.0603 101781.6 64
84.0192 49691.5 31
84.0318 16306.3 10
84.0445 19436.4 12
85.0397 10803.5 6
85.0509 12146.2 7
86.0237 12444.3 7
88.0392 17560.5 11
92.0249 4007.2 2
92.0369 49313 31
93.0083 4038.4 2
93.032 5926 3
93.0447 39849.1 25
94.0287 22749.6 14
94.04 70017.5 44
94.0527 7562.3 4
95.0239 43656.1 27
95.0477 29397.8 18
95.0604 192970.4 121
96.0318 19093.9 12
96.0444 10231.4 6
96.0556 91677.3 57
97.0397 285172.9 179
97.0508 21723.2 13
98.0238 4812.3 3
98.0352 4008.8 2
98.0474 8296.9 5
98.0587 4315.3 2
99.0553 5122 3
101.0198 12816.2 8
102.0274 3465.1 2
105.0336 21755.5 13
105.045 4394.6 2
106.04 506233 319
107.013 20165.3 12
107.024 150603 94
108.043 683124.3 430
108.0554 38763.2 24
109.0396 213572.2 134
109.0509 95714.7 60
110.0238 13270 8
110.0349 56529.2 35
110.0475 31452.3 19
110.0586 27932.7 17
111.0189 26121.9 16
111.0553 327531.6 206
111.0665 30301.2 19
112.0268 36891.8 23
112.0505 26029.7 16
113.0345 6839.2 4
115.0614 93942.7 59
118.0286 7650.4 4
119.0354 7510.7 4
120.0556 12177.8 7
121.0033 10112.6 6
121.0398 7325.8 4
121.0508 37281.3 23
122.0348 57391.9 36
122.9899 37154.2 23
123.0426 55542.9 35
123.0545 10004.8 6
124.0268 759570.7 478
124.0506 560496.4 353
124.0616 126275.4 79
125.0346 187262 118
125.0458 70604.5 44
125.0583 69643.1 43
126.0662 16011.3 10
127.0357 17427.8 10
127.0501 19880.2 12
127.0615 7033 4
128.045 6119 3
129.0294 12851.2 8
129.0406 59865.6 37
129.0769 5452.2 3
130.0226 8918.1 5
132.0181 18699.9 11
133.0261 14276.9 8
134.0349 6703.8 4
134.0459 23564.5 14
135.0441 42786 26
135.0537 17523.6 11
135.0665 123049.2 77
136.0618 1201195 757
137.0347 10888.4 6
137.0457 61576.9 38
137.0585 4602.1 2
138.0299 14075.5 8
138.0663 11637 7
139.0378 41703.8 26
139.0502 671828.1 423
140.0217 27394.7 17
140.0453 77996.3 49
141.0147 15451.2 9
142.0375 23120.9 14
143.0563 69061.8 43
145.0259 17070.5 10
146.0461 19517.8 12
148.0509 16554.4 10
148.0617 59653.7 37
149.0211 10944.5 6
149.0348 37577 23
150.0409 54596.7 34
150.0468 4437.1 2
150.0536 4327.6 2
150.0777 9206.1 5
151.0166 55687.4 35
151.0489 92624.6 58
151.0611 35610.4 22
152.0455 943059.2 594
152.0561 262139.4 165
153.0532 85934.5 54
153.0772 10259.7 6
153.9943 10807.4 6
154.061 94360.3 59
155.0325 49648.4 31
155.0451 6440.1 4
155.0559 6733.4 4
156.0557 14684 9
157.0481 6392.5 4
158.0175 7664.1 4
159.0076 11700.8 7
161.0348 9508.7 5
164.0567 986534.7 621
165.0646 311017.2 196
166.0723 1134185.8 714
170.0346 3978.9 2
171.0253 14481.5 9
172.0174 8401 5
176.0341 8467.6 5
176.0565 96384.8 60
177.0161 28231 17
177.0323 30648 19
177.0409 29588.1 18
177.0645 210745 132
178.0724 39647.1 24
179.0562 41681.7 26
180.0516 682656.8 430
181.0332 12816.1 8
185.0432 6809.8 4
188.0495 3833.1 2
188.9832 5470.5 3
190.0409 5344.5 3
192.0518 3542.6 2
194.0673 1585072.1 999
195.0751 1184988.6 746
198.036 7633.2 4
200.0695 14232.7 8
201.0164 19711.5 12
205.0276 3586.4 2
205.0606 9019.1 5
212.0237 21611.6 13
215.0566 18498.3 11
219.036 6112.1 3
227.0594 5939.9 3
228.0649 7723.7 4
231.0312 17938.8 11
240.0186 131078 82
241.0726 4072.8 2
243.0554 4583.9 2
243.088 17995.3 11
257.0467 10558.8 6
269.0309 7251.7 4
296.0412 7824.8 4
298.0937 17989.4 11
310.0562 4256 2
311.065 9962.1 6
326.0884 6227.8 3
348.07 20069.4 12
//
