ACCESSION: MSBNK-LCSB-LU046202
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 8170
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8166
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.597 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 484.0709
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13231526.5
MS$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$SPLASH: splash10-0002-0900200000-98c4805c6a00330c0f05
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.23
70.0286 C3H4NO+ 1 70.0287 -1.5
83.0603 C4H7N2+ 2 83.0604 -0.92
84.0443 C4H6NO+ 2 84.0444 -0.8
96.0318 C4H4N2O+ 3 96.0318 0.03
97.0396 C4H5N2O+ 3 97.0396 -0.42
111.0552 C5H7N2O+ 5 111.0553 -0.49
124.0267 C5H4N2O2+ 6 124.0267 -0.03
124.0505 C5H6N3O+ 6 124.0505 -0.26
127.0503 C5H7N2O2+ 6 127.0502 0.72
135.0439 C3H6FN3O2+ 9 135.0439 0.12
136.0617 C5H6N5+ 7 136.0618 -0.45
137.0458 C2H7F4NO+ 9 137.0458 -0.13
139.0501 C6H7N2O2+ 7 139.0502 -0.43
140.0452 C5H6N3O2+ 9 140.0455 -1.69
144.9915 CH2F3N3S+ 11 144.9916 -0.79
149.0458 C6H5N4O+ 13 149.0458 -0.05
150.0296 C6H4N3O2+ 11 150.0298 -1.21
150.0535 C6H6N4O+ 13 150.0536 -0.54
152.0454 C6H6N3O2+ 12 152.0455 -0.05
153.0532 C6H7N3O2+ 11 153.0533 -0.23
164.0566 C6H6N5O+ 15 164.0567 -0.49
165.0645 C6H7N5O+ 16 165.0645 0.09
166.0723 C6H8N5O+ 14 166.0723 -0.45
172.9864 C2H2F3N3OS+ 13 172.9865 -0.67
177.0158 C7H4F3O2+ 16 177.0158 0.09
177.0321 C11H3N3+ 18 177.0321 -0.26
177.0644 C7H7N5O+ 19 177.0645 -0.42
178.0726 C4H10F4N2O+ 15 178.0724 1.51
180.0515 C6H6N5O2+ 20 180.0516 -0.66
194.0674 C4H10F4N2O2+ 20 194.0673 0.54
195.075 C7H9N5O2+ 20 195.0751 -0.32
199.006 C8H7O4S+ 28 199.006 0.4
202.0237 C9H5F3O2+ 22 202.0236 0.33
205.0273 CH8FN5O4S+ 22 205.0276 -1.06
240.0185 C7H6N5O3S+ 32 240.0186 -0.53
250.9985 C9H6F3O3S+ 33 250.9984 0.12
258.029 C7H8N5O4S+ 31 258.0292 -0.73
297.0861 C11H13F4N2O3+ 23 297.0857 1.27
298.0936 C11H14F4N2O3+ 20 298.0935 0.31
308.0771 C15H11F3N2O2+ 32 308.0767 1.18
311.0651 C11H11F4N2O4+ 31 311.0649 0.65
312.0727 C14H10N5O4+ 29 312.0727 -0.04
315.0758 C11H15N4O5S+ 30 315.0758 0.12
324.0705 C13H9F3N5O2+ 30 324.0703 0.69
326.0883 C15H12N5O4+ 18 326.0884 -0.23
335.0826 C14H11F2N5O3+ 18 335.0824 0.4
348.07 C12H14F2N4O4S+ 23 348.0698 0.38
365.0734 C15H10F3N5O3+ 18 365.073 1.11
380.0965 C16H13F3N5O3+ 6 380.0965 0.02
400.1027 C16H14F4N5O3+ 3 400.1027 0.02
420.109 C16H15F5N5O3+ 1 420.109 0.02
444.0585 C16H13F3N5O5S+ 3 444.0584 0.28
464.0648 C16H14F4N5O5S+ 1 464.0646 0.4
484.071 C16H15F5N5O5S+ 1 484.0709 0.38
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
56.0495 8687.4 1
70.0286 16610.5 2
83.0603 16359.6 2
84.0443 8436.1 1
96.0318 8440.4 1
97.0396 7456.8 1
111.0552 14337.6 2
124.0267 147794 20
124.0505 30735 4
127.0503 15064.8 2
135.0439 17236.1 2
136.0617 40451.3 5
137.0458 7386.9 1
139.0501 1245783.6 176
140.0452 18567.7 2
144.9915 15278.3 2
149.0458 7583.7 1
150.0296 8040.8 1
150.0535 10868.3 1
152.0454 87139.6 12
153.0532 91181.4 12
164.0566 697782.4 98
165.0645 17808.4 2
166.0723 139636.9 19
172.9864 17490.3 2
177.0158 23287.8 3
177.0321 10784 1
177.0644 15717.7 2
178.0726 17206.5 2
180.0515 116304.5 16
194.0674 914171.4 129
195.075 7052982 999
199.006 8502.1 1
202.0237 7238.6 1
205.0273 10088.7 1
240.0185 16772.9 2
250.9985 118621.1 16
258.029 72266.9 10
297.0861 13296.6 1
298.0936 14743.2 2
308.0771 7283.4 1
311.0651 7931.1 1
312.0727 41988.9 5
315.0758 18373 2
324.0705 8074.2 1
326.0883 690298.8 97
335.0826 55861.9 7
348.07 22724.8 3
365.0734 7585.7 1
380.0965 74678.4 10
400.1027 63580 9
420.109 10445.3 1
444.0585 1190335.9 168
464.0648 99918.8 14
484.071 2104832.5 298
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