ACCESSION: MSBNK-LCSB-LU046254
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 3984
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3983
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.561 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 18016185.31934
MS$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$SPLASH: splash10-03di-4930000000-d4e79fcbafbe1b35ed7f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.9985 C2NO- 1 53.9985 -1.24
57.9757 CNS- 1 57.9757 0.42
58.9938 C2FO- 1 58.9939 -0.61
61.0095 C2H2FO- 1 61.0095 -0.33
63.9625 O2S- 1 63.9624 0.17
64.0067 C3N2- 1 64.0067 0.33
65.0145 C3HN2- 1 65.0145 0.09
65.9985 C3NO- 1 65.9985 -0.29
66.0098 C2N3- 1 66.0098 -0.11
68.0142 C3H2NO- 1 68.0142 0.24
77.9656 NO2S- 1 77.9655 1.37
78.0097 C3N3- 2 78.0098 -0.37
80.0016 C3N2O- 2 80.0016 0.33
81.0157 C2H3F2O- 2 81.0157 -0.24
81.9935 C3NO2- 2 81.9935 0.09
82.9609 FO2S- 1 82.9609 1.06
88.0066 C5N2- 2 88.0067 -0.62
90.0098 C4N3- 4 90.0098 -0.07
92.0252 C4H2N3- 3 92.0254 -2.48
92.9958 C3F3- 2 92.9958 0.25
93.0093 C4HN2O- 2 93.0094 -1.3
94.0047 F4H2O- 5 94.0047 -0.1
95.0252 C4H3N2O- 3 95.0251 0.68
97.0085 C8H- 6 97.0084 1.16
98.0361 F4H6O- 5 98.036 0.76
103.9685 CN2O2S- 1 103.9686 -1.1
107.0126 CH3F4O- 5 107.0126 0.82
109.0043 C4HN2O2- 2 109.0044 -0.38
113.0033 C8HO- 7 113.0033 -0.02
113.0145 C7HN2- 5 113.0145 -0.39
114.0096 C6N3- 7 114.0098 -1.19
115.0303 C7H3N2- 5 115.0302 0.69
116.0252 C6H2N3- 7 116.0254 -1.62
117.0147 C8H2F- 5 117.0146 1.21
121.01 C7H2FO- 8 121.0095 3.58
121.0155 C4HN4O- 7 121.0156 -0.53
122.0235 CH4F4NO- 7 122.0235 0.67
123.0074 C4HN3O2- 6 123.0074 -0.6
124.0153 C4H2N3O2- 6 124.0152 0.05
124.0516 C5H6N3O- 6 124.0516 -0.57
126.0309 C4H4N3O2- 6 126.0309 -0.07
133.9996 C2H2F4O2- 8 133.9996 -0.01
134.0048 C7HFNO- 9 134.0048 0.01
137.0207 C8H3F2- 8 137.0208 -0.62
139.0385 C5H5N3O2- 9 139.0387 -1.46
145.0095 C9H2FO- 11 145.0095 0
145.0206 C3HF2N5- 10 145.0206 0.41
148.0141 C6H3F3O- 10 148.0141 -0.16
149.0105 C5HN4O2- 10 149.0105 -0.24
150.0183 C5H2N4O2- 10 150.0183 -0.42
150.0307 C6H4N3O2- 11 150.0309 -1.26
150.042 C5H4N5O- 9 150.0421 -0.87
151.0023 C8H4FS- 11 151.0023 -0.36
151.0115 C7HF2N2- 11 151.0113 0.84
151.0259 C5H3N4O2- 11 151.0261 -1.62
154.0111 C7H2F2NO- 14 154.011 0.52
154.0285 C5H4F4N- 15 154.0285 -0.04
155.0315 C8H5F2O- 13 155.0314 0.42
157.0206 C4HF2N5- 12 157.0206 0.38
157.027 C8H4F3- 14 157.0271 -0.06
159.006 C2HF4N3O- 10 159.0061 -0.92
161.022 C7H4F3O- 13 161.022 -0.02
162.0421 C6H4N5O- 15 162.0421 -0.42
163.012 C2H7F2NO3S- 12 163.012 0.11
163.0201 C9H4FO2- 16 163.0201 -0.12
164.034 C6H4N4O2- 16 164.034 0.03
165.0157 C9H3F2O- 13 165.0157 -0.18
165.0288 C5H3N5O2- 14 165.0292 -2.62
166.0257 C9H7FS- 15 166.0258 -0.44
170.0224 C8H3F3N- 18 170.0223 0.54
171.0311 F5H4N4O- 21 171.0311 -0.14
173.0225 H7N5O4S- 18 173.0224 0.66
175.0253 C7H4F3NO- 18 175.025 1.63
176.0091 C7H3F3O2- 16 176.0091 0.02
177.0145 C8HF2N3- 14 177.0144 0.29
177.0269 C9H3F2N2- 17 177.027 -0.5
178.0221 C8H2F2N3- 15 178.0222 -0.64
179.0575 C4H9F4NO2- 16 179.0575 0.05
181.0105 C7H4FN3S- 19 181.0115 -5.84
183.0178 C8H2F3N2- 18 183.0176 1.32
183.0263 C9H5F2O2- 18 183.0263 -0.31
185.0219 C9H4F3O- 18 185.022 -0.21
186.0172 C8H3F3NO- 22 186.0172 -0.25
193.0604 C7H7N5O2- 20 193.0605 -0.53
195.0178 C9H2F3N2- 23 195.0176 1.27
195.0379 C3H11F2NO4S- 19 195.0382 -1.64
197.0206 C8H2F3N3- 22 197.0206 -0.25
200.0202 C8H3F3N2O- 25 200.0203 -0.32
201.0169 C9H4F3O2- 22 201.0169 -0.14
203.0169 C11H4FO3- 25 203.015 9.26
204.0252 C9H2F2N4- 25 204.0253 -0.46
205.0278 C4H7F4N3S- 25 205.0302 -12.07
208.0128 C9HF3N3- 26 208.0128 -0.24
209.0053 C11H3N3S- 27 209.0053 0.04
210.0286 C14H4F2- 26 210.0287 -0.43
215.044 C9H6F3N2O- 29 215.0438 0.95
220.0199 C11H8O3S- 27 220.02 -0.17
223.0238 C3H5F4N3O4- 30 223.0222 7.39
223.0358 C7H9F2N2O2S- 25 223.0358 -0.02
224.0315 C9H3F3N4- 29 224.0315 -0.04
225.0161 C3H8F3N2O4S- 26 225.0162 -0.63
225.0281 C2H7F4N5OS- 27 225.0313 -14.17
225.0394 C11H7F2O3- 30 225.0369 11.27
226.0234 C9H3F3N3O- 25 226.0234 0.14
240.0147 C7H8F2NO4S- 30 240.0148 -0.2
240.0268 C14H4F2NO- 31 240.0266 0.57
249.0392 C7H9F4O5- 34 249.0392 0.15
258.0233 C11H2F2N5O- 36 258.0233 -0.05
277.0213 C8H7F2N4O3S- 37 277.0212 0.16
279.013 C8H7F2N3O4S- 33 279.0131 -0.13
281.0283 C14H3F2N4O- 31 281.028 0.94
282.0494 C12H7F3N3O2- 33 282.0496 -0.79
287.9935 C14H4F2NO2S- 31 287.9936 -0.3
289.0017 C11H3F4NO4- 34 289.0004 4.47
289.0218 C12H2F3N5O- 32 289.0217 0.49
290.0296 C12H3F3N5O- 34 290.0295 0.23
293.0168 C16H3F2N2O2- 36 293.0168 -0.03
300.0134 C10H6F2N4O3S- 35 300.0134 -0.12
303.987 C12H2F2N4O2S- 24 303.9872 -0.72
306.0242 C14H9FNO4S- 30 306.0242 -0.09
308.0405 C6H11F3N4O5S- 32 308.0408 -0.76
321.048 C13H6F3N5O2- 31 321.0479 0.25
370.9947 C12H4F3N5O4S- 14 370.9942 1.34
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
53.9985 13147.5 15
57.9757 4930.9 5
58.9938 23025.8 26
61.0095 853954.7 999
63.9625 2850.3 3
64.0067 8436.4 9
65.0145 38016.9 44
65.9985 20443.2 23
66.0098 215250.7 251
68.0142 10111.9 11
77.9656 3181.7 3
78.0097 23426.5 27
80.0016 8530.2 9
81.0157 72725.3 85
81.9935 368627 431
82.9609 12603 14
88.0066 5343.9 6
90.0098 34957.4 40
92.0252 3483.8 4
92.9958 56249.1 65
93.0093 6844 8
94.0047 22987.5 26
95.0252 21881.5 25
97.0085 12561.2 14
98.0361 7489.9 8
103.9685 4065.6 4
107.0126 6973.4 8
109.0043 712453 833
113.0033 2913.6 3
113.0145 6631.5 7
114.0096 6799.1 7
115.0303 4795.5 5
116.0252 5033 5
117.0147 17105 20
121.01 5448.7 6
121.0155 69029.9 80
122.0235 17001.7 19
123.0074 5364.5 6
124.0153 25904.9 30
124.0516 2914.8 3
126.0309 8324.1 9
133.9996 11461.1 13
134.0048 3670.2 4
137.0207 73700.2 86
139.0385 3066 3
145.0095 117093.4 136
145.0206 6067.5 7
148.0141 47829.5 55
149.0105 259277.8 303
150.0183 22346.2 26
150.0307 7807.9 9
150.042 4543.6 5
151.0023 35286.9 41
151.0115 5115.6 5
151.0259 22782.9 26
154.0111 18081.4 21
154.0285 7468.3 8
155.0315 6264.1 7
157.0206 9435.6 11
157.027 34314.7 40
159.006 13267.4 15
161.022 283292.3 331
162.0421 31547.6 36
163.012 5100.9 5
163.0201 16814.1 19
164.034 468340.8 547
165.0157 147158.9 172
165.0288 10348.9 12
166.0257 37208.2 43
170.0224 10661.6 12
171.0311 12658.2 14
173.0225 4476.8 5
175.0253 13692.3 16
176.0091 75236.6 88
177.0145 8646.7 10
177.0269 16084 18
178.0221 9255 10
179.0575 58588.8 68
181.0105 3399 3
183.0178 73960.9 86
183.0263 11618.4 13
185.0219 449942.8 526
186.0172 73541.3 86
193.0604 32168.5 37
195.0178 14891.9 17
195.0379 24667.8 28
197.0206 118958.9 139
200.0202 56938.5 66
201.0169 11275.5 13
203.0169 7850 9
204.0252 3823 4
205.0278 53171.2 62
208.0128 12775.3 14
209.0053 5290.3 6
210.0286 62764.4 73
215.044 8257.2 9
220.0199 4865.1 5
223.0238 83369.3 97
223.0358 4586.8 5
224.0315 686976.6 803
225.0161 4404.4 5
225.0281 5633 6
225.0394 21200.6 24
226.0234 36699.8 42
240.0147 14186.4 16
240.0268 10861.4 12
249.0392 7791.3 9
258.0233 7020.5 8
277.0213 5848.2 6
279.013 5479.5 6
281.0283 13613 15
282.0494 28122.9 32
287.9935 84552.6 98
289.0017 10605.2 12
289.0218 15785.9 18
290.0296 11701.8 13
293.0168 7414.2 8
300.0134 21932.3 25
303.987 5639.6 6
306.0242 7572.3 8
308.0405 6341.5 7
321.048 3574.5 4
370.9947 3730.4 4
//
