ACCESSION: MSBNK-LCSB-LU046252
RECORD_TITLE: Penoxsulam; LC-ESI-QFT; MS2; CE: 30; 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 4005
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4004
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 19069128.77246
MS$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$SPLASH: splash10-01si-6937500000-c162d8d85a31250bb147
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0095 C2H2FO- 1 61.0095 -0.02
65.0146 C3HN2- 1 65.0145 0.67
66.0097 C2N3- 1 66.0098 -1.03
81.0158 C2H3F2O- 2 81.0157 0.32
81.9934 C3NO2- 2 81.9935 -0.47
82.9608 FO2S- 1 82.9609 -0.41
88.0066 C5N2- 2 88.0067 -0.7
95.025 C4H3N2O- 3 95.0251 -1
103.9681 CN2O2S- 1 103.9686 -4.33
106.0047 C4N3O- 5 106.0047 0.19
109.0043 C4HN2O2- 2 109.0044 -0.17
121.0155 C4HN4O- 7 121.0156 -0.47
124.0148 C4H2N3O2- 7 124.0152 -3.45
124.0513 C5H6N3O- 6 124.0516 -3.09
135.0075 C2H3F4O2- 8 135.0075 0.24
148.0144 C6H3F3O- 14 148.0141 1.7
149.0102 C5HN4O2- 11 149.0105 -2.08
149.9815 C2F2N4S- 7 149.9817 -1.57
150.0182 C5H2N4O2- 10 150.0183 -0.63
150.0309 C6H4N3O2- 10 150.0309 0.07
150.042 C5H4N5O- 9 150.0421 -0.56
162.0421 C6H4N5O- 15 162.0421 -0.04
164.034 C6H4N4O2- 15 164.034 0.12
166.0258 C9H7FS- 15 166.0258 -0.26
170.0224 C8H3F3N- 18 170.0223 0.36
175.025 C7H4F3NO- 19 175.025 -0.47
176.0092 C7H3F3O2- 16 176.0091 0.54
178.0221 C8H2F2N3- 15 178.0222 -0.98
178.0371 C3H6F4N2O2- 17 178.0371 0.05
179.0575 C4H9F4NO2- 16 179.0575 0.14
181.0106 C7H4FN3S- 18 181.0115 -5.08
185.0221 C9H4F3O- 18 185.022 0.54
186.0172 C8H3F3NO- 22 186.0172 0.07
188.0466 C6H8F4O2- 20 188.0466 0.02
193.0605 C7H7N5O2- 20 193.0605 -0.05
194.0679 C7H8N5O2- 17 194.0683 -2.24
195.0376 C9H5F2N2O- 21 195.0375 0.11
200.0203 C8H3F3N2O- 25 200.0203 -0.17
201.0168 C9H4F3O2- 22 201.0169 -0.37
205.0283 C4H7F4N3S- 24 205.0302 -9.61
207.981 C2H2F4N3O2S- 17 207.9809 0.26
210.0285 C9H3F3N3- 26 210.0285 0.37
215.0437 C9H6F3N2O- 27 215.0438 -0.11
221.9843 C4F2N4O5- 18 221.9842 0.19
225.0349 C4H8F5N3S- 28 225.0365 -6.95
226.0233 C9H3F3N3O- 24 226.0234 -0.26
235.0233 C7H7F2N3O2S- 29 235.0233 0.09
251.0315 C16H5F2O- 31 251.0314 0.56
252.0263 C12H9FO3S- 32 252.0262 0.25
264.0265 C11H3F3N4O- 34 264.0264 0.13
265.0411 C15H7NO4- 35 265.0381 11.58
268.0642 C10H9F5N2O- 30 268.0641 0.65
281.0283 C14H3F2N4O- 31 281.028 1.05
282.0498 C12H7F3N3O2- 31 282.0496 0.61
296.0527 C12H7F3N4O2- 30 296.0527 0.09
306.0243 C14H9FNO4S- 30 306.0242 0.4
307.0323 C12H4F3N5O2- 31 307.0323 0.04
311.0762 C13H10F3N4O2- 17 311.0761 0.26
313.0011 C11H4F3N4O2S- 31 313.0013 -0.46
321.0478 C13H6F3N5O2- 30 321.0479 -0.32
322.0557 C13H7F3N5O2- 30 322.0557 -0.07
327.988 C11H3F3N4O3S- 25 327.9883 -0.98
334.0756 C14H10F2N5O3- 15 334.0757 -0.24
336.0716 C14H9F3N5O2- 18 336.0714 0.68
361.0724 C14H10F5N4O2- 9 361.0729 -1.38
370.9941 C12H4F3N5O4S- 14 370.9942 -0.22
372.0016 C12H5F3N5O4S- 14 372.002 -1.07
378.0884 C15H13F5N3O3- 3 378.0883 0.33
386.0178 C13H7F3N5O4S- 12 386.0176 0.5
398.0373 C14H10F2N5O5S- 8 398.0376 -0.8
400.0335 C14H9F3N5O4S- 8 400.0333 0.43
418.0942 C16H13F5N5O3- 1 418.0944 -0.58
452.0093 C14H7F5N5O5S- 1 452.0094 -0.04
462.0504 C16H12F4N5O5S- 1 462.0501 0.67
467.0326 C15H10F5N5O5S- 1 467.0328 -0.44
482.0562 C16H13F5N5O5S- 1 482.0563 -0.25
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
61.0095 1236821.9 823
65.0146 4179.8 2
66.0097 48887.4 32
81.0158 792925.9 527
81.9934 8792.4 5
82.9608 13711.2 9
88.0066 4569 3
95.025 12633.9 8
103.9681 3910.4 2
106.0047 5445.3 3
109.0043 149413.6 99
121.0155 6901.3 4
124.0148 4365 2
124.0513 3448.7 2
135.0075 28799.4 19
148.0144 6936 4
149.0102 15069.4 10
149.9815 3272.4 2
150.0182 13312 8
150.0309 32863 21
150.042 8503.1 5
162.0421 30574.1 20
164.034 153067.1 101
166.0258 10015.8 6
170.0224 9747.3 6
175.025 17717.9 11
176.0092 60960.5 40
178.0221 9315 6
178.0371 12452.3 8
179.0575 1500663.5 999
181.0106 8780.9 5
185.0221 120989.9 80
186.0172 9297.7 6
188.0466 61985.2 41
193.0605 446436.6 297
194.0679 5712.9 3
195.0376 108112 71
200.0203 34570.2 23
201.0168 32985.8 21
205.0283 164460.7 109
207.981 9018.3 6
210.0285 31263.7 20
215.0437 40488 26
221.9843 229973.9 153
225.0349 10119.1 6
226.0233 49162.6 32
235.0233 3881.5 2
251.0315 4628.5 3
252.0263 22328.8 14
264.0265 9625.9 6
265.0411 36785.7 24
268.0642 8947.5 5
281.0283 81175.2 54
282.0498 38710.4 25
296.0527 253957.4 169
306.0243 153441.9 102
307.0323 574676.4 382
311.0762 11322.3 7
313.0011 11425.7 7
321.0478 434707.2 289
322.0557 424343.7 282
327.988 12627.9 8
334.0756 10543.4 7
336.0716 179573.2 119
361.0724 13088.4 8
370.9941 43363.7 28
372.0016 8679.2 5
378.0884 54960.5 36
386.0178 496303.9 330
398.0373 42984.7 28
400.0335 9414.1 6
418.0942 58694.1 39
452.0093 542225.8 360
462.0504 85923.1 57
467.0326 119308.8 79
482.0562 1061341.9 706
//
