ACCESSION: MSBNK-LCSB-LU046256
RECORD_TITLE: Penoxsulam; LC-ESI-QFT; MS2; CE: 90; 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 4014
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4012
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 20563730.50293
MS$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$SPLASH: splash10-03yj-7910000000-d1c34c9a6fac0c6b67bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.9985 C2NO- 1 53.9985 -0.81
58.9938 C2FO- 1 58.9939 -0.81
61.0095 C2H2FO- 1 61.0095 -0.15
63.9625 O2S- 1 63.9624 0.65
64.0067 C3N2- 1 64.0067 0.09
65.0035 C4HO- 2 65.0033 2.83
65.0145 C3HN2- 1 65.0145 0.32
65.9987 C3NO- 2 65.9985 3.17
66.0098 C2N3- 1 66.0098 0.12
68.0142 C3H2NO- 1 68.0142 0.57
70.9939 C3FO- 1 70.9939 0.06
73.0084 C6H- 2 73.0084 -0.27
74.0036 C5N- 1 74.0036 0.04
77.9654 NO2S- 1 77.9655 -1.08
78.0097 C3N3- 2 78.0098 -0.76
80.0017 C3N2O- 2 80.0016 0.62
81.0157 C2H3F2O- 2 81.0157 -0.05
81.9935 C3NO2- 2 81.9935 0.18
82.9609 FO2S- 1 82.9609 0.33
85.0083 C7H- 3 85.0084 -0.35
88.0067 C5N2- 2 88.0067 0.6
90.0098 C4N3- 4 90.0098 0.18
92.0254 C4H2N3- 4 92.0254 0.01
92.9958 C3F3- 2 92.9958 0.25
94.0046 C3N3O- 5 94.0047 -0.64
97.0084 C8H- 6 97.0084 0.05
98.0036 C7N- 3 98.0036 -0.08
98.036 F4H6O- 5 98.036 0.22
104.0131 CH2F4N- 5 104.0129 2.05
106.0046 C4N3O- 5 106.0047 -0.82
109.0044 C4HN2O2- 2 109.0044 0.04
112.0067 C7N2- 4 112.0067 0.12
113.0033 C8HO- 7 113.0033 -0.23
113.0147 C7HN2- 4 113.0145 1.57
114.0097 C6N3- 7 114.0098 -0.32
115.0302 C7H3N2- 5 115.0302 -0.11
117.0146 C8H2F- 5 117.0146 -0.03
121.0096 C7H2FO- 6 121.0095 0.94
121.0156 C4HN4O- 7 121.0156 -0.03
131.0051 C7FN2- 6 131.0051 0.12
135.0075 C2H3F4O2- 8 135.0075 0.02
135.0252 C8H4FO- 11 135.0252 0.58
137.0208 C8H3F2- 8 137.0208 -0.51
140.0129 C4H2F4N- 12 140.0129 0.12
141.0157 C7H3F2O- 7 141.0157 -0.24
143.0052 C8FN2- 9 143.0051 0.79
143.0361 C3H8FO5- 11 143.0361 0.01
145.0095 C9H2FO- 11 145.0095 0
145.0269 C2H3F4N3- 8 145.0269 -0.06
146.0046 C3F2N4O- 12 146.0046 -0.06
148.0141 C6H3F3O- 10 148.0141 -0.57
149.0104 C5HN4O2- 10 149.0105 -0.34
150.0178 C5H2N4O2- 13 150.0183 -3.27
151.0023 C8H4FS- 11 151.0023 -0.15
154.0286 C5H4F4N- 15 154.0285 0.36
155.0314 C8H5F2O- 13 155.0314 -0.08
157.0207 C9H2FN2- 13 157.0207 -0.31
157.0272 C8H4F3- 15 157.0271 0.72
159.006 C2HF4N3O- 10 159.0061 -0.82
160.0319 C13H4- 13 160.0318 0.43
161.022 C7H4F3O- 13 161.022 -0.02
163.0118 C2H7F2NO3S- 14 163.012 -1.58
164.034 C6H4N4O2- 16 164.034 -0.06
169.0021 C7F3N2- 14 169.0019 1.09
177.0272 C9H3F2N2- 16 177.027 1.48
178.0223 C8H2F2N3- 14 178.0222 0.48
183.0177 C8H2F3N2- 18 183.0176 0.66
183.0267 C9H5F2O2- 16 183.0263 1.94
185.0219 C9H4F3O- 18 185.022 -0.21
185.0467 CH6F5N4O- 26 185.0467 0.11
186.0178 C2H9F3O4S- 23 186.0179 -0.44
197.0207 C8H2F3N3- 21 197.0206 0.14
203.0175 C11H4FO3- 24 203.015 12.34
204.0253 C9H2F2N4- 24 204.0253 0.06
205.0332 C11H6FO3- 25 205.0306 12.62
208.0127 C9HF3N3- 26 208.0128 -0.39
210.0286 C14H4F2- 26 210.0287 -0.22
223.024 C3H5F4N3O4- 32 223.0222 8.42
224.0316 C9H3F3N4- 30 224.0315 0.1
250.0234 C11H3F3N3O- 30 250.0234 0.01
289.0219 C12H2F3N5O- 33 289.0217 0.7
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
53.9985 47929.8 103
58.9938 36843.9 79
61.0095 297467.5 643
63.9625 7808.7 16
64.0067 28495.4 61
65.0035 5920.3 12
65.0145 48336.8 104
65.9987 33764.7 73
66.0098 461730.8 999
68.0142 9083.8 19
70.9939 46008.3 99
73.0084 26633.8 57
74.0036 10963.8 23
77.9654 7812.7 16
78.0097 6682.5 14
80.0017 21346.4 46
81.0157 4335.2 9
81.9935 430898.1 932
82.9609 9521 20
85.0083 5875.1 12
88.0067 35692.2 77
90.0098 85509.3 185
92.0254 3265.6 7
92.9958 61641.6 133
94.0046 11999.1 25
97.0084 202083.3 437
98.0036 14577.5 31
98.036 5489.2 11
104.0131 3610.5 7
106.0046 4525.8 9
109.0044 131103.8 283
112.0067 31772.5 68
113.0033 7841.7 16
113.0147 6124.6 13
114.0097 10423.4 22
115.0302 7701.5 16
117.0146 175410.5 379
121.0096 50823.5 109
121.0156 169602.4 366
131.0051 7164 15
135.0075 63026.8 136
135.0252 6783.2 14
137.0208 156042.2 337
140.0129 11511.4 24
141.0157 35205.3 76
143.0052 35188.7 76
143.0361 9425.3 20
145.0095 237228.9 513
145.0269 23946.7 51
146.0046 4972 10
148.0141 32081.9 69
149.0104 285574.7 617
150.0178 4680.4 10
151.0023 7319.1 15
154.0286 18934.9 40
155.0314 10636.4 23
157.0207 5951.4 12
157.0272 9630.1 20
159.006 4016.1 8
160.0319 4570.3 9
161.022 450546.6 974
163.0118 20701 44
164.034 40849.6 88
169.0021 6695.6 14
177.0272 3263.1 7
178.0223 15451.6 33
183.0177 26123.7 56
183.0267 5385 11
185.0219 49605.1 107
185.0467 8839.3 19
186.0178 17703.3 38
197.0207 24203.4 52
203.0175 11769.6 25
204.0253 11290.1 24
205.0332 9363.4 20
208.0127 6371.5 13
210.0286 20707.7 44
223.024 7963.4 17
224.0316 192782.4 417
250.0234 8711.7 18
289.0219 3157.3 6
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