ACCESSION: MSBNK-LCSB-LU046205
RECORD_TITLE: Penoxsulam; 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 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 8116
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8114
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.597 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 13788358.5
MS$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$SPLASH: splash10-059i-3900000000-e3543e111bc25730eb79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 -0.32
53.0136 C2HN2+ 1 53.0134 3.42
53.026 C3H3N+ 1 53.026 0.27
53.0386 C4H5+ 1 53.0386 -0.07
53.9975 C2NO+ 1 53.9974 0.29
54.0338 C3H4N+ 1 54.0338 0.21
55.0179 C3H3O+ 1 55.0178 1.15
55.029 C2H3N2+ 1 55.0291 -0.63
55.0417 C3H5N+ 1 55.0417 0.01
56.0131 C2H2NO+ 1 56.0131 0.45
56.037 C2H4N2+ 1 56.0369 1.37
56.0495 C3H6N+ 1 56.0495 0.03
57.0209 C2H3NO+ 1 57.0209 0
57.0321 CH3N3+ 1 57.0321 -0.32
57.0447 C2H5N2+ 1 57.0447 -0.17
58.0288 C2H4NO+ 1 58.0287 0.62
58.04 CH4N3+ 1 58.04 -0.22
59.0479 CH5N3+ 1 59.0478 1.17
60.0444 C2H6NO+ 1 60.0444 0.29
64.0183 C4H2N+ 1 64.0182 1.28
65.0134 C3HN2+ 1 65.0134 -0.64
65.0197 C2H3F2+ 1 65.0197 0.2
65.0259 C4H3N+ 1 65.026 -0.92
65.0385 C5H5+ 2 65.0386 -0.84
66.0212 C3H2N2+ 1 66.0212 0
66.0338 C4H4N+ 1 66.0338 -0.85
67.029 C3H3N2+ 1 67.0291 -0.51
67.0416 C4H5N+ 1 67.0417 -0.09
68.013 C3H2NO+ 1 68.0131 -0.8
68.0243 C2H2N3+ 1 68.0243 -0.4
68.0369 C3H4N2+ 1 68.0369 -0.21
68.0494 C4H6N+ 1 68.0495 -0.48
69.0083 C2HN2O+ 1 69.0083 -0.24
69.0447 C3H5N2+ 1 69.0447 -0.47
70.0287 C3H4NO+ 1 70.0287 -0.52
71.0128 C3H3O2+ 1 71.0128 0.08
71.024 C2H3N2O+ 1 71.024 -0.28
71.0478 C2H5N3+ 1 71.0478 0.5
72.0444 C3H6NO+ 1 72.0444 -0.03
73.0395 C2H5N2O+ 1 73.0396 -2.19
74.0963 C4H12N+ 1 74.0964 -2.06
75.0229 C6H3+ 2 75.0229 -0.6
79.0291 C4H3N2+ 2 79.0291 -0.14
80.0131 C4H2NO+ 2 80.0131 -0.39
80.0369 C4H4N2+ 2 80.0369 -0.46
81.0319 C3H3N3+ 2 81.0321 -2.89
81.0447 C4H5N2+ 2 81.0447 -0.01
82.0162 C3H2N2O+ 2 82.0162 0.43
82.0287 C4H4NO+ 2 82.0287 -0.07
82.0399 C3H4N3+ 3 82.04 -0.39
82.0524 C4H6N2+ 1 82.0525 -2.19
83.0001 C3HNO2+ 2 83.0002 -0.66
83.024 C3H3N2O+ 2 83.024 0.1
83.0604 C4H7N2+ 2 83.0604 -0.09
84.0192 C2H2N3O+ 2 84.0192 0.08
84.0318 C3H4N2O+ 2 84.0318 0.05
84.0444 C4H6NO+ 2 84.0444 0.29
85.0396 C3H5N2O+ 2 85.0396 -0.37
85.0508 C2H5N4+ 2 85.0509 -1.21
86.0237 C3H4NO2+ 2 86.0237 0.26
88.0393 C3H6NO2+ 2 88.0393 -0.05
90.0338 C6H4N+ 4 90.0338 0.2
91.0291 C5H3N2+ 3 91.0291 0.67
91.0416 C6H5N+ 4 91.0417 -0.62
92.0245 CH4F4+ 4 92.0244 1.01
92.0369 C5H4N2+ 3 92.0369 -0.07
93.0083 C4HN2O+ 2 93.0083 -0.12
93.0321 C4H3N3+ 4 93.0321 -0.18
93.0447 C5H5N2+ 3 93.0447 0.12
94.0288 C5H4NO+ 4 94.0287 0.77
94.04 C4H4N3+ 4 94.04 0.17
94.995 C5H3S+ 4 94.995 -0.08
95.024 C4H3N2O+ 3 95.024 0.4
95.0477 C4H5N3+ 3 95.0478 -1.1
95.0604 C5H7N2+ 3 95.0604 0.23
96.0318 C4H4N2O+ 3 96.0318 0.19
96.0444 C5H6NO+ 5 96.0444 -0.24
96.0556 C4H6N3+ 4 96.0556 0.13
97.0397 C4H5N2O+ 3 97.0396 0.36
97.0508 C3H5N4+ 5 97.0509 -0.69
98.0235 C4H4NO2+ 3 98.0237 -1.27
98.035 F4H6O+ 5 98.0349 0.54
98.0474 C4H6N2O+ 3 98.0475 -0.7
99.0552 C4H7N2O+ 3 99.0553 -0.44
99.0666 F4H9N+ 5 99.0666 0.05
101.0197 C5H3F2+ 3 101.0197 -0.01
105.0333 C2H4FN3O+ 5 105.0333 0.23
105.0447 C6H5N2+ 5 105.0447 -0.1
107.0128 C6H3O2+ 6 107.0128 0.3
107.024 C5H3N2O+ 5 107.024 0.13
108.043 C4H4N4+ 7 108.043 -0.08
109.0272 CH5F4O+ 5 109.0271 0.62
109.0397 C5H5N2O+ 5 109.0396 0.13
109.0508 C4H5N4+ 7 109.0509 -0.32
110.011 C4H2N2O2+ 3 110.0111 -0.73
110.0236 C5H4NO2+ 6 110.0237 -0.55
110.0349 C4H4N3O+ 5 110.0349 0.12
110.0475 C5H6N2O+ 5 110.0475 -0.05
110.0586 C4H6N4+ 7 110.0587 -0.84
111.0189 C4H3N2O2+ 3 111.0189 -0.07
111.0553 C5H7N2O+ 5 111.0553 -0.08
111.0664 C4H7N4+ 7 111.0665 -0.66
112.0268 C4H4N2O2+ 3 112.0267 0.3
113.0346 C4H5N2O2+ 3 113.0346 0.47
115.0615 C3H7N4O+ 7 115.0614 0.18
116.0454 C3H6N3O2+ 6 116.0455 -0.07
118.0286 C2H3FN4O+ 7 118.0285 0.58
119.0353 C2H5F4N+ 7 119.0353 0.07
120.0437 C2H5FN4O+ 6 120.0442 -3.87
120.0557 C3H8F4+ 7 120.0557 0.65
121.0033 C5HN2O2+ 5 121.0033 0.31
121.0321 C7H4FN+ 7 121.0322 -0.81
121.0398 C6H5N2O+ 7 121.0396 1.57
121.0509 C5H5N4+ 7 121.0509 -0.1
122.0349 C5H4N3O+ 6 122.0349 0.05
122.0585 CH11FO5+ 7 122.0585 0.09
122.9899 C6H3OS+ 8 122.9899 -0.49
123.0189 C5H3N2O2+ 6 123.0189 0.31
123.0302 CH5F4NO+ 7 123.0302 0.58
123.0352 C6H4FN2+ 7 123.0353 -0.71
123.0427 C5H5N3O+ 6 123.0427 0.08
123.054 CH7F4N2+ 7 123.054 0.16
124.0268 C5H4N2O2+ 6 124.0267 0.53
124.0506 C5H6N3O+ 6 124.0505 0.11
124.0616 FH11NO5+ 7 124.0616 0.24
125.0346 C5H5N2O2+ 6 125.0346 0.13
125.0457 C4H5N4O+ 7 125.0458 -0.51
125.0583 C5H7N3O+ 6 125.0584 -0.77
126.0661 C5H8N3O+ 6 126.0662 -0.5
127.0357 C7H5F2+ 4 127.0354 2.56
127.0501 C5H7N2O2+ 6 127.0502 -0.48
127.0616 CH9F4NO+ 8 127.0615 0.73
129.0294 C4H5N2O3+ 4 129.0295 -0.83
129.0405 C3H5N4O2+ 7 129.0407 -1.57
129.0771 C4H9N4O+ 7 129.0771 -0.1
130.0227 C6H4F2O+ 6 130.0225 1.46
130.0401 C4H6F4+ 7 130.04 0.56
132.0181 C6H3F3+ 8 132.0181 0.07
133.026 C6H4F3+ 8 133.026 0.32
134.0347 C6H4N3O+ 9 134.0349 -1.39
135.0439 C3H6FN3O2+ 9 135.0439 0.01
135.0665 C6H7N4+ 11 135.0665 -0.04
136.0618 C2H8F4N2+ 8 136.0618 -0.08
137.0217 C5H3N3O2+ 9 137.022 -2.12
137.0345 C6H5N2O2+ 8 137.0346 -0.14
137.0459 C2H7F4NO+ 9 137.0458 0.21
137.0584 C3H9F4O+ 9 137.0584 -0.15
138.0299 C2H6F4O2+ 8 138.0298 0.27
138.0534 C5H6N4O+ 8 138.0536 -1.69
138.0664 C3H10F4O+ 10 138.0662 1.2
139.0502 C6H7N2O2+ 8 139.0502 -0.1
140.0217 C5H4N2O3+ 8 140.0216 0.42
141.0146 C7H3F2O+ 7 141.0146 -0.51
143.046 F3H10N2OS+ 9 143.046 -0.15
143.0563 C4H7N4O2+ 7 143.0564 -0.09
145.026 C7H4F3+ 8 145.026 -0.02
145.0395 F5H6N2O+ 12 145.0395 0.19
147.0354 C8H4FN2+ 11 147.0353 0.69
148.0504 C7H6N3O+ 9 148.0505 -0.7
148.0617 C6H6N5+ 12 148.0618 -0.31
149.0346 C7H5N2O2+ 8 149.0346 0.18
149.0456 F3H12O3S+ 12 149.0454 1.17
150.035 C8H5FNO+ 17 150.035 0.47
150.0409 C5H4N5O+ 9 150.041 -0.82
150.0468 CH11FN2O3S+ 10 150.0469 -0.7
151.0166 C6H3F4+ 13 151.0165 0.14
151.0489 C2H7F4N2O+ 10 151.0489 0.14
152.0455 C3H8F4O2+ 12 152.0455 -0.02
152.0562 C5H6N5O+ 10 152.0567 -3.08
153.0532 C6H7N3O2+ 11 153.0533 -0.23
153.0774 C3H11F4NO+ 14 153.0771 1.46
153.9943 C4H2N4OS+ 12 153.9944 -0.84
154.04 C9H4N3+ 13 154.04 -0.03
154.061 C6H8N3O2+ 11 154.0611 -0.4
155.0325 C8H8FS+ 11 155.0325 -0.31
155.0454 C6H7N2O3+ 10 155.0451 1.63
156.0558 C6H8F4+ 14 156.0557 1.12
157.0476 C3H9F2N3S+ 13 157.048 -2.59
158.0175 C7H4F2O2+ 13 158.0174 0.58
160.0129 C2H2F4N3O+ 12 160.0129 0.52
161.0276 C3H10FO4S+ 18 161.0278 -1.66
161.0347 C8H5N2O2+ 14 161.0346 0.87
162.0411 C3H6F4N2O+ 16 162.0411 0.44
164.0567 C6H6N5O+ 15 164.0567 -0.21
165.0529 C7H7N3O2+ 13 165.0533 -2.3
165.0646 C3H9F4N2O+ 16 165.0646 0.49
166.0723 C6H8N5O+ 15 166.0723 0.01
170.0348 CH5F5N3O+ 16 170.0347 0.25
171.0362 C2H4F3N5O+ 15 171.0362 -0.41
175.0301 C9H4FN2O+ 19 175.0302 -0.39
176.0565 C7H6N5O+ 19 176.0567 -0.79
177.0321 C11H3N3+ 18 177.0321 -0.17
177.0405 C7H5N4O2+ 19 177.0407 -1
177.0646 C4H9F4N2O+ 16 177.0646 0.03
178.0724 C4H10F4N2O+ 15 178.0724 0.39
179.0251 C8H4FN2O2+ 21 179.0251 0.07
180.0516 C6H6N5O2+ 20 180.0516 -0.15
181.0332 C4H4F3N4O+ 19 181.0332 0.42
181.0413 C2H12FNO5S+ 19 181.0415 -0.76
185.0434 C3H9F4O4+ 21 185.0431 1.6
188.0496 C14H6N+ 21 188.0495 0.56
188.9823 C4H4F3O3S+ 13 188.9828 -2.41
194.0673 C4H10F4N2O2+ 20 194.0673 0.07
195.0752 C4H11F4N2O2+ 19 195.0751 0.25
200.0693 C7H10F4NO+ 24 200.0693 -0.09
201.0157 CH4F5N3O3+ 22 201.0167 -4.92
203.0363 C9H4FN4O+ 29 203.0364 -0.3
205.0607 C2H10F5N2O3+ 24 205.0606 0.26
212.0237 C3H8F4N2O2S+ 28 212.0237 -0.01
215.0564 C7H9F4NO2+ 25 215.0564 -0.09
217.052 C10H6FN4O+ 29 217.052 -0.13
228.0441 C11H5FN4O+ 31 228.0442 -0.18
231.0311 C10H4FN4O2+ 29 231.0313 -0.79
240.0185 C7H6N5O3S+ 32 240.0186 -0.21
243.0553 C16H7N2O+ 35 243.0553 0.06
254.0676 C9H10F4N2O2+ 33 254.0673 1.22
257.0465 C6H13F4O4S+ 37 257.0465 0.08
298.0733 C14H9FN5O2+ 34 298.0735 -0.48
PK$NUM_PEAK: 218
PK$PEAK: m/z int. rel.int.
52.0182 86922.3 96
53.0136 2923.8 3
53.026 17201.6 19
53.0386 9735 10
53.9975 57352.8 63
54.0338 117493.3 129
55.0179 11966 13
55.029 30884.9 34
55.0417 15032.8 16
56.0131 16193.8 17
56.037 7672.6 8
56.0495 41605.3 46
57.0209 31842.1 35
57.0321 10131.1 11
57.0447 35395.1 39
58.0288 30283.3 33
58.04 39451.1 43
59.0479 4264.9 4
60.0444 7516.4 8
64.0183 4965.6 5
65.0134 23983.9 26
65.0197 24650.3 27
65.0259 15264.7 16
65.0385 3963.8 4
66.0212 10713.4 11
66.0338 29786.4 32
67.029 118727.2 131
67.0416 13572.5 15
68.013 30969.7 34
68.0243 14705.8 16
68.0369 60147 66
68.0494 64094.3 70
69.0083 21361.8 23
69.0447 271257.9 300
70.0287 393463.5 435
71.0128 4759.8 5
71.024 8266.4 9
71.0478 7633.9 8
72.0444 8232.1 9
73.0395 3572.4 3
74.0963 6415.2 7
75.0229 4838.2 5
79.0291 242960.5 268
80.0131 18660.6 20
80.0369 62604.4 69
81.0319 15735.1 17
81.0447 197256.1 218
82.0162 10072 11
82.0287 33245.1 36
82.0399 32287.8 35
82.0524 14688.6 16
83.0001 46070 50
83.024 57869.6 64
83.0604 230937.8 255
84.0192 157474.4 174
84.0318 16672.5 18
84.0444 29855.7 33
85.0396 9888.6 10
85.0508 16299.9 18
86.0237 8816.3 9
88.0393 49445.2 54
90.0338 6632.1 7
91.0291 3912.1 4
91.0416 6146 6
92.0245 11192.8 12
92.0369 56174.6 62
93.0083 4262 4
93.0321 6972.6 7
93.0447 78305.8 86
94.0288 20473.6 22
94.04 158059.6 174
94.995 8278.4 9
95.024 85821.3 94
95.0477 39270.3 43
95.0604 154394.7 170
96.0318 16857.2 18
96.0444 14915.9 16
96.0556 123552 136
97.0397 498900.7 551
97.0508 40395.8 44
98.0235 14820.2 16
98.035 12077.6 13
98.0474 7932.7 8
99.0552 4244.8 4
99.0666 28554.4 31
101.0197 51025 56
105.0333 14519.4 16
105.0447 9632.9 10
107.0128 12996.7 14
107.024 244964.9 271
108.043 902998.1 999
109.0272 201675.6 223
109.0397 395091.1 437
109.0508 213752.4 236
110.011 7573.9 8
110.0236 12458.6 13
110.0349 94198.6 104
110.0475 38111.2 42
110.0586 19445.6 21
111.0189 24096.7 26
111.0553 467962.4 517
111.0664 41174.8 45
112.0268 45948.5 50
113.0346 7715.3 8
115.0615 164413 181
116.0454 6410.2 7
118.0286 25162.5 27
119.0353 21211.8 23
120.0437 3073.9 3
120.0557 11781.1 13
121.0033 9386.5 10
121.0321 4033.6 4
121.0398 17699.9 19
121.0509 53322.7 58
122.0349 86585.1 95
122.0585 16381.8 18
122.9899 32429.4 35
123.0189 4811.5 5
123.0302 5751.3 6
123.0352 3741.5 4
123.0427 43371.2 47
123.054 33341.9 36
124.0268 495465.4 548
124.0506 574356.8 635
124.0616 139220.2 154
125.0346 238908.4 264
125.0457 62575.5 69
125.0583 70318.3 77
126.0661 19315.9 21
127.0357 28515.2 31
127.0501 22153.4 24
127.0616 19093.2 21
129.0294 10993.8 12
129.0405 74610.2 82
129.0771 5932 6
130.0227 5793 6
130.0401 9872.7 10
132.0181 42830.9 47
133.026 7208.2 7
134.0347 4156.5 4
135.0439 23812.9 26
135.0665 105736.2 116
136.0618 870835.4 963
137.0217 6171.6 6
137.0345 12597.5 13
137.0459 43558.1 48
137.0584 10210.1 11
138.0299 6379.6 7
138.0534 4492.8 4
138.0664 15263.4 16
139.0502 623188.2 689
140.0217 6346.1 7
141.0146 9495.5 10
143.046 5854.7 6
143.0563 99314.8 109
145.026 19151 21
145.0395 10447 11
147.0354 5874.7 6
148.0504 10144.5 11
148.0617 51457.7 56
149.0346 45840.7 50
149.0456 31578.6 34
150.035 4215.3 4
150.0409 39312.5 43
150.0468 4772.8 5
151.0166 60475.4 66
151.0489 191750.5 212
152.0455 499406.9 552
152.0562 164821.2 182
153.0532 53504.3 59
153.0774 3310.7 3
153.9943 12410.3 13
154.04 5335.2 5
154.061 58470.9 64
155.0325 83291.4 92
155.0454 8482 9
156.0558 7311.6 8
157.0476 6783.8 7
158.0175 5762.1 6
160.0129 24124.6 26
161.0276 5407.2 5
161.0347 12983.6 14
162.0411 4440 4
164.0567 310313.4 343
165.0529 5327 5
165.0646 81686.1 90
166.0723 541731.2 599
170.0348 3824.5 4
171.0362 4106.8 4
175.0301 3391.8 3
176.0565 62472.3 69
177.0321 18467.9 20
177.0405 7881.9 8
177.0646 42379.5 46
178.0724 8901 9
179.0251 6104 6
180.0516 218256.8 241
181.0332 6547.9 7
181.0413 7019.8 7
185.0434 5638.9 6
188.0496 3032 3
188.9823 3261.6 3
194.0673 486334.3 538
195.0752 113027.5 125
200.0693 10431.9 11
201.0157 6944.6 7
203.0363 3873.6 4
205.0607 4187 4
212.0237 7202.2 7
215.0564 14497.8 16
217.052 4229.1 4
228.0441 13529 14
231.0311 10338.5 11
240.0185 46927.6 51
243.0553 7137.5 7
254.0676 7917.2 8
257.0465 6044.4 6
298.0733 11019.1 12
//
