ACCESSION: MSBNK-LCSB-LU046255
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 4015
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4014
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.561 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 14905546.99121
MS$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$SPLASH: splash10-03dj-5920000000-bd3685fef51193ef2c8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.9985 C2NO- 1 53.9985 -0.46
58.9938 C2FO- 1 58.9939 -0.42
61.0095 C2H2FO- 1 61.0095 -0.02
63.9625 O2S- 1 63.9624 0.23
64.0067 C3N2- 1 64.0067 -0.15
65.0034 C4HO- 1 65.0033 1.43
65.0145 C3HN2- 1 65.0145 0.09
65.9987 C3NO- 2 65.9985 2.36
66.0098 C2N3- 1 66.0098 0.24
68.0143 C3H2NO- 1 68.0142 1.47
70.9939 C3FO- 1 70.9939 -0.04
73.0084 C6H- 2 73.0084 0.57
74.0035 C5N- 1 74.0036 -1.81
77.9656 NO2S- 1 77.9655 1.56
78.0098 C3N3- 3 78.0098 -0.17
80.0016 C3N2O- 2 80.0016 0.04
81.0158 C2H3F2O- 2 81.0157 0.6
81.9935 C3NO2- 2 81.9935 0.37
82.9609 FO2S- 1 82.9609 0.23
85.0085 C7H- 3 85.0084 1.98
88.0068 C5N2- 2 88.0067 1.38
90.0098 C4N3- 3 90.0098 -0.15
92.0251 C4H2N3- 2 92.0254 -3.72
92.9958 C3F3- 2 92.9958 0.66
93.0094 C4HN2O- 2 93.0094 -0.23
94.0048 F4H2O- 5 94.0047 0.71
95.0252 C4H3N2O- 3 95.0251 0.76
97.0084 C8H- 6 97.0084 0.45
98.0037 C7N- 3 98.0036 0.7
98.0361 F4H6O- 5 98.036 0.45
103.9685 CN2O2S- 1 103.9686 -1.39
104.0131 CH2F4N- 5 104.0129 2.42
107.0127 CH3F4O- 5 107.0126 1.11
109.0043 C4HN2O2- 2 109.0044 -0.1
112.0067 C7N2- 4 112.0067 0.25
113.0033 C8HO- 7 113.0033 -0.23
113.0147 C7HN2- 4 113.0145 1.77
115.0302 C7H3N2- 5 115.0302 -0.04
116.0253 C6H2N3- 7 116.0254 -0.96
117.0146 C8H2F- 5 117.0146 0.36
121.0098 C7H2FO- 7 121.0095 2.51
121.0156 C4HN4O- 7 121.0156 -0.16
122.0235 CH4F4NO- 7 122.0235 0.79
123.0073 C4HN3O2- 6 123.0074 -0.66
124.0152 C4H2N3O2- 6 124.0152 -0.44
126.0309 C4H4N3O2- 6 126.0309 -0.19
131.0052 C7FN2- 6 131.0051 0.59
133.9997 C2H2F4O2- 8 133.9996 0.11
134.0048 C7HFNO- 9 134.0048 0.12
135.0075 C2H3F4O2- 8 135.0075 0.13
135.0253 C8H4FO- 11 135.0252 0.92
137.0208 C8H3F2- 8 137.0208 -0.07
138.0306 C5H4N3O2- 9 138.0309 -1.83
140.0129 C4H2F4N- 12 140.0129 0.12
141.0159 C7H3F2O- 9 141.0157 0.95
143.0053 C8FN2- 10 143.0051 1.32
143.0361 C3H8FO5- 11 143.0361 -0.2
145.0096 C9H2FO- 11 145.0095 0.31
145.0269 C2H3F4N3- 8 145.0269 0.26
146.0045 C3F2N4O- 12 146.0046 -0.37
148.0143 C6H3F3O- 13 148.0141 0.87
149.0105 C5HN4O2- 9 149.0105 0.07
150.0181 C5H2N4O2- 11 150.0183 -1.34
151.0116 C7HF2N2- 11 151.0113 1.55
152.0191 C7H2F2N2- 9 152.0192 -0.25
153.016 C8H3F2O- 13 153.0157 1.98
154.0109 C7H2F2NO- 11 154.011 -0.57
155.0315 C8H5F2O- 13 155.0314 0.51
157.0206 C4HF2N5- 12 157.0206 0.09
160.032 C13H4- 13 160.0318 1.1
161.022 C7H4F3O- 13 161.022 0.17
163.0202 C9H4FO2- 15 163.0201 0.73
164.034 C3H6F4NO2- 16 164.034 0.15
169.002 C7F3N2- 14 169.0019 0.82
171.0311 F5H4N4O- 21 171.0311 0.04
176.0092 C7H3F3O2- 16 176.0091 0.63
177.0142 C8HF2N3- 14 177.0144 -1
177.027 C9H3F2N2- 16 177.027 0.27
179.0575 C4H9F4NO2- 17 179.0575 -0.03
183.0263 C9H5F2O2- 18 183.0263 -0.06
185.022 C9H4F3O- 18 185.022 0.04
185.0467 CH6F5N4O- 26 185.0467 0.03
186.0176 C2H9F3O4S- 20 186.0179 -1.75
195.0381 C3H11F2NO4S- 22 195.0382 -0.93
197.0206 C8H2F3N3- 22 197.0206 -0.17
200.0203 C8H3F3N2O- 25 200.0203 0.21
203.018 C11H4FO3- 26 203.015 14.89
205.0323 C11H6FO3- 26 205.0306 8.08
208.013 C14H2F2- 25 208.013 -0.03
209.0052 C11H3N3S- 27 209.0053 -0.33
210.0286 C14H4F2- 26 210.0287 -0.22
220.0199 C11H8O3S- 27 220.02 -0.24
223.0238 C3H5F4N3O4- 30 223.0222 7.39
223.0358 C7H9F2N2O2S- 26 223.0358 -0.22
224.0316 C9H3F3N4- 30 224.0315 0.17
225.0395 C11H7F2O3- 30 225.0369 11.74
226.0232 C9H3F3N3O- 24 226.0234 -0.53
235.0232 C7H7F2N3O2S- 29 235.0233 -0.04
240.0147 C7H8F2NO4S- 30 240.0148 -0.26
267.0264 C16H5F2O2- 31 267.0263 0.17
277.0212 C8H7F2N4O3S- 37 277.0212 -0.17
287.9936 C14H4F2NO2S- 31 287.9936 -0.19
289.0029 C11H3F4NO4- 35 289.0004 8.91
292.0092 C16H2F2N2O2- 36 292.009 0.74
293.0167 C16H3F2N2O2- 36 293.0168 -0.24
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
53.9985 29380.5 64
58.9938 27271.9 59
61.0095 456649.7 999
63.9625 3839.4 8
64.0067 15300.8 33
65.0034 3695.9 8
65.0145 32521.5 71
65.9987 23953.5 52
66.0098 297100.9 649
68.0143 11081.9 24
70.9939 16992.9 37
73.0084 4725.5 10
74.0035 2673.7 5
77.9656 3273.2 7
78.0098 9261.2 20
80.0016 14132.4 30
81.0158 14246.8 31
81.9935 433623.8 948
82.9609 10330.8 22
85.0085 2914 6
88.0068 8543.2 18
90.0098 46397.4 101
92.0251 2629.8 5
92.9958 59582.5 130
93.0094 6107.7 13
94.0048 14012 30
95.0252 8668.7 18
97.0084 59657.3 130
98.0037 3492.5 7
98.0361 7708.6 16
103.9685 2611.5 5
104.0131 4147.2 9
107.0127 11449.7 25
109.0043 298216.4 652
112.0067 14092.3 30
113.0033 9810.3 21
113.0147 5797.1 12
115.0302 4020.5 8
116.0253 6103.3 13
117.0146 72153.7 157
121.0098 12047.9 26
121.0156 105812.7 231
122.0235 5180.5 11
123.0073 4461.7 9
124.0152 13918.1 30
126.0309 3389.4 7
131.0052 2817.1 6
133.9997 5661.6 12
134.0048 5865.9 12
135.0075 113989 249
135.0253 6531.7 14
137.0208 133672.2 292
138.0306 4706.2 10
140.0129 6087.9 13
141.0159 7055.3 15
143.0053 14934.8 32
143.0361 2792.7 6
145.0096 222732.9 487
145.0269 25856.3 56
146.0045 3620.6 7
148.0143 45078.6 98
149.0105 362396.4 792
150.0181 11481.9 25
151.0116 4570.9 9
152.0191 4713.5 10
153.016 2563.9 5
154.0109 7118.7 15
155.0315 14890.4 32
157.0206 6082.2 13
160.032 2867.6 6
161.022 332734.9 727
163.0202 7804.9 17
164.034 165294.5 361
169.002 3543.7 7
171.0311 25457.7 55
176.0092 26898.1 58
177.0142 14660 32
177.027 8872.2 19
179.0575 6056.8 13
183.0263 7874.6 17
185.022 172385 377
185.0467 18022.1 39
186.0176 46228 101
195.0381 3302.5 7
197.0206 62857.9 137
200.0203 24247.9 53
203.018 15353.7 33
205.0323 9906.2 21
208.013 10896.5 23
209.0052 2462.9 5
210.0286 39220.1 85
220.0199 4687.3 10
223.0238 38867.6 85
223.0358 3810.6 8
224.0316 430263.7 941
225.0395 11212 24
226.0232 17722.1 38
235.0232 16218.1 35
240.0147 3332.3 7
267.0264 5141.3 11
277.0212 3517.6 7
287.9936 5349.7 11
289.0029 3364 7
292.0092 10298.1 22
293.0167 6619.9 14
//
