ACCESSION: MSBNK-LCSB-LU046253
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 4018
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4017
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.561 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 99.9976
MS$FOCUSED_ION: PRECURSOR_M/Z 482.0563
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20173330.89648
MS$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$SPLASH: splash10-08fr-4931000000-b8c4031232dc7b14a4fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.9985 C2NO- 1 53.9985 -0.25
57.9757 CNS- 1 57.9757 0.49
58.9938 C2FO- 1 58.9939 -0.42
61.0095 C2H2FO- 1 61.0095 -0.15
63.9625 O2S- 1 63.9624 1.49
64.0067 C3N2- 1 64.0067 0.33
65.0145 C3HN2- 1 65.0145 -0.5
66.0098 C2N3- 1 66.0098 -0.22
77.9655 NO2S- 1 77.9655 0.09
78.0097 C3N3- 2 78.0098 -0.37
80.0017 C3N2O- 2 80.0016 1
81.0158 C2H3F2O- 2 81.0157 0.32
81.9935 C3NO2- 2 81.9935 0.28
82.961 FO2S- 1 82.9609 1.24
88.0066 C5N2- 2 88.0067 -1.4
90.0096 C4N3- 3 90.0098 -1.68
92.9958 C3F3- 2 92.9958 0.49
93.0093 C4HN2O- 2 93.0094 -1.13
94.0046 C3N3O- 5 94.0047 -0.64
95.0251 C4H3N2O- 3 95.0251 0.44
107.0128 CH3F4O- 5 107.0126 1.89
109.0043 C4HN2O2- 2 109.0044 -0.1
121.0156 C4HN4O- 7 121.0156 0.03
122.0237 CH4F4NO- 8 122.0235 1.92
123.0074 C4HN3O2- 6 123.0074 -0.47
124.0152 C4H2N3O2- 6 124.0152 -0.25
124.0514 C5H6N3O- 6 124.0516 -1.86
135.0075 C2H3F4O2- 8 135.0075 0.13
137.0211 C8H3F2- 10 137.0208 1.71
138.0308 C5H4N3O2- 8 138.0309 -0.72
139.0387 C5H5N3O2- 8 139.0387 0.07
145.0095 C9H2FO- 11 145.0095 -0.11
145.0205 C3HF2N5- 10 145.0206 -0.22
148.0142 C6H3F3O- 13 148.0141 0.57
149.0105 C5HN4O2- 10 149.0105 -0.14
149.9818 C2F2N4S- 6 149.9817 0.36
150.0308 C6H4N3O2- 11 150.0309 -0.44
150.042 C5H4N5O- 9 150.0421 -0.56
151.0023 C8H4FS- 11 151.0023 0.05
151.0261 C5H3N4O2- 10 151.0261 -0.5
152.0193 C7H2F2N2- 11 152.0192 0.65
153.0159 C8H3F2O- 13 153.0157 1.18
154.011 C7H2F2NO- 13 154.011 -0.18
157.0207 C9H2FN2- 12 157.0207 -0.5
157.027 C8H4F3- 14 157.0271 -0.35
159.006 C2HF4N3O- 10 159.0061 -0.72
161.022 C7H4F3O- 13 161.022 -0.02
163.02 C9H4FO2- 17 163.0201 -0.4
164.034 C3H6F4NO2- 16 164.034 0.15
165.0159 C9H3F2O- 13 165.0157 0.83
165.0288 C5H3N5O2- 13 165.0292 -2.34
166.0258 C9H7FS- 15 166.0258 -0.26
170.0226 C8H3F3N- 18 170.0223 1.98
173.0226 H7N5O4S- 19 173.0224 1.28
175.0252 C7H4F3NO- 18 175.025 0.84
176.0091 C7H3F3O2- 16 176.0091 0.11
177.027 C9H3F2N2- 17 177.027 -0.16
178.0223 C8H2F2N3- 14 178.0222 0.31
178.0371 C3H6F4N2O2- 17 178.0371 0.31
179.0575 C4H9F4NO2- 16 179.0575 0.05
181.0104 C7H4FN3S- 20 181.0115 -6.26
183.0176 C8H2F3N2- 19 183.0176 0.16
185.022 C9H4F3O- 18 185.022 -0.04
186.0173 C8H3F3NO- 22 186.0172 0.24
188.0466 C6H8F4O2- 20 188.0466 0.1
193.0605 C7H7N5O2- 20 193.0605 -0.29
194.0683 C7H8N5O2- 18 194.0683 -0.2
195.0178 C9H2F3N2- 22 195.0176 1.03
195.0375 C9H5F2N2O- 21 195.0375 -0.05
197.0207 C8H2F3N3- 21 197.0206 0.14
201.0169 C9H4F3O2- 22 201.0169 0.24
203.0123 C11H4FO3- 25 203.015 -13.14
205.0282 C4H7F4N3S- 24 205.0302 -10.06
207.981 C2H2F4N3O2S- 17 207.9809 0.26
208.013 C14H2F2- 25 208.013 -0.03
210.0284 C9H3F3N3- 26 210.0285 -0.28
215.044 C9H6F3N2O- 29 215.0438 1.16
221.9842 C4F2N4O5- 17 221.9842 0.05
223.0243 C3H5F4N3O4- 32 223.0222 9.38
224.0315 C9H3F3N4- 29 224.0315 0.03
225.016 C3H8F3N2O4S- 26 225.0162 -0.83
225.0281 C2H7F4N5OS- 27 225.0313 -14.31
225.0396 C11H7F2O3- 32 225.0369 12.15
226.0232 C9H3F3N3O- 24 226.0234 -0.53
240.0267 C14H4F2NO- 31 240.0266 0.19
249.0392 C7H9F4O5- 35 249.0392 0.33
250.0234 C11H3F3N3O- 30 250.0234 0.13
251.0314 C16H5F2O- 31 251.0314 0.2
252.0262 C12H9FO3S- 31 252.0262 -0.11
258.0232 C11H2F2N5O- 36 258.0233 -0.29
264.0264 C11H3F3N4O- 35 264.0264 -0.33
265.0412 C15H7NO4- 36 265.0381 11.81
267.0264 C16H5F2O2- 31 267.0263 0.17
268.0643 C10H9F5N2O- 29 268.0641 0.99
279.0128 C8H7F2N3O4S- 30 279.0131 -1
282.0498 C12H7F3N3O2- 31 282.0496 0.61
287.9935 C14H4F2NO2S- 31 287.9936 -0.3
289.0008 C11H3F4NO4- 31 289.0004 1.51
289.022 C12H2F3N5O- 31 289.0217 1.12
290.0294 C12H3F3N5O- 34 290.0295 -0.4
292.0091 C16H2F2N2O2- 36 292.009 0.43
296.0527 C12H7F3N4O2- 30 296.0527 -0.01
300.0135 C10H6F2N4O3S- 33 300.0134 0.28
303.9868 C12H2F2N4O2S- 25 303.9872 -1.33
306.0242 C14H9FNO4S- 30 306.0242 0.21
307.0323 C12H4F3N5O2- 31 307.0323 0.04
308.0404 C6H11F3N4O5S- 32 308.0408 -1.06
313.0012 C11H4F3N4O2S- 31 313.0013 -0.26
321.0478 C13H6F3N5O2- 31 321.0479 -0.23
327.988 C11H3F3N4O3S- 25 327.9883 -1.17
334.0761 C14H10F2N5O3- 15 334.0757 1.13
336.0712 C14H9F3N5O2- 19 336.0714 -0.68
353.0736 C12H12F5N5S- 13 353.0739 -0.78
361.0719 C14H10F5N4O2- 9 361.0729 -2.9
370.9941 C12H4F3N5O4S- 14 370.9942 -0.05
372.0024 C12H5F3N5O4S- 14 372.002 1.06
386.0176 C13H7F3N5O4S- 12 386.0176 0.02
398.0378 C14H10F2N5O5S- 6 398.0376 0.43
452.0095 C14H7F5N5O5S- 1 452.0094 0.23
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
53.9985 4280 3
57.9757 3636.8 2
58.9938 8146.1 6
61.0095 1281885.1 999
63.9625 3046.3 2
64.0067 6267 4
65.0145 22089.5 17
66.0098 175218.1 136
77.9655 4527.7 3
78.0097 12021.2 9
80.0017 4831.2 3
81.0158 302029.1 235
81.9935 125392.8 97
82.961 17652.6 13
88.0066 4091.2 3
90.0096 15339.7 11
92.9958 20707.2 16
93.0093 10881.9 8
94.0046 18114.1 14
95.0251 24485.3 19
107.0128 3874.6 3
109.0043 862574.5 672
121.0156 67122.3 52
122.0237 13322 10
123.0074 10859.6 8
124.0152 22659 17
124.0514 6498.5 5
135.0075 155815.4 121
137.0211 12223.9 9
138.0308 5458.7 4
139.0387 26930 20
145.0095 19017.2 14
145.0205 4356.6 3
148.0142 17346.6 13
149.0105 73701.6 57
149.9818 5467.2 4
150.0308 30960.8 24
150.042 7600.6 5
151.0023 36306.3 28
151.0261 31782.5 24
152.0193 5965.3 4
153.0159 2749.4 2
154.011 14793.3 11
157.0207 5501 4
157.027 13371.3 10
159.006 4753 3
161.022 177507.3 138
163.02 8530 6
164.034 530374.4 413
165.0159 54950.4 42
165.0288 17391.7 13
166.0258 44510.3 34
170.0226 7303.4 5
173.0226 9178.1 7
175.0252 25729.4 20
176.0091 89267.2 69
177.027 9294.6 7
178.0223 7838.8 6
178.0371 73047.4 56
179.0575 425236 331
181.0104 10258.3 7
183.0176 56262.7 43
185.022 507997.6 395
186.0173 59169.3 46
188.0466 14841.5 11
193.0605 354924.9 276
194.0683 7476.3 5
195.0178 8494.8 6
195.0375 75665.9 58
197.0207 117397.9 91
201.0169 36065.3 28
203.0123 4201.2 3
205.0282 187540.5 146
207.981 7556.7 5
208.013 4817.1 3
210.0284 55634.2 43
215.044 29325.7 22
221.9842 55774.2 43
223.0243 48391.9 37
224.0315 501472.2 390
225.016 5577.6 4
225.0281 6004.8 4
225.0396 18779.8 14
226.0232 46240.3 36
240.0267 108390.9 84
249.0392 17033.3 13
250.0234 13958.3 10
251.0314 5625.8 4
252.0262 30029.7 23
258.0232 8443.3 6
264.0264 7466.1 5
265.0412 27340.1 21
267.0264 19207 14
268.0643 7359.1 5
279.0128 6841 5
282.0498 45357.2 35
287.9935 173302.4 135
289.0008 15939.4 12
289.022 14512.4 11
290.0294 17208.8 13
292.0091 3064.9 2
296.0527 29818.1 23
300.0135 23073.7 17
303.9868 62108 48
306.0242 85262.2 66
307.0323 110498.2 86
308.0404 82131.1 64
313.0012 6120.1 4
321.0478 117296.7 91
327.988 9269.6 7
334.0761 4037.1 3
336.0712 18594.2 14
353.0736 21397 16
361.0719 6330.6 4
370.9941 67124.8 52
372.0024 10618.8 8
386.0176 92992.8 72
398.0378 19528.9 15
452.0095 56317 43
//
