MassBank Record: SM846503



 Oryzalin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM846503
RECORD_TITLE: Oryzalin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8465

CH$NAME: Oryzalin CH$NAME: 4-(dipropylamino)-3,5-dinitrobenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H18N4O6S CH$EXACT_MASS: 346.09471 CH$SMILES: CCCN(CCC)C1=C(C=C(C=C1[N+]([O-])=O)S(N)(=O)=O)[N+]([O-])=O CH$IUPAC: InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22) CH$LINK: CAS 19044-88-3 CH$LINK: CHEBI 73163 CH$LINK: KEGG C18877 CH$LINK: PUBCHEM CID:29393 CH$LINK: INCHIKEY UNAHYJYOSSSJHH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 27326
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.922 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 284.1409 MS$FOCUSED_ION: PRECURSOR_M/Z 347.102 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0002-1489000000-177b45de55a6470abf00 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 52.0184 C3H2N+ 1 52.0182 4.94 53.0024 C3HO+ 1 53.0022 4.36 56.0133 C2H2NO+ 1 56.0131 3.75 56.0497 C3H6N+ 1 56.0495 3.18 57.0337 C3H5O+ 1 57.0335 3.5 58.0289 C2H4NO+ 1 58.0287 3.04 58.0653 C3H8N+ 1 58.0651 3.28 59.0494 C3H7O+ 1 59.0491 3.54 60.0809 C3H10N+ 1 60.0808 2.64 63.9853 H2NOS+ 1 63.9852 2.57 64.0183 C4H2N+ 1 64.0182 1.82 65.0261 C4H3N+ 1 65.026 2.08 66.0213 C3H2N2+ 1 66.0212 0.64 66.0339 C4H4N+ 1 66.0338 1.53 68.0132 C3H2NO+ 1 68.0131 1.51 70.0289 C3H4NO+ 1 70.0287 1.72 70.0653 C4H8N+ 1 70.0651 2.03 77.0261 C5H3N+ 1 77.026 1.05 78.0339 C5H4N+ 1 78.0338 0.36 79.0291 C4H3N2+ 1 79.0291 0.5 79.0418 C5H5N+ 1 79.0417 1.92 80.0132 C4H2NO+ 1 80.0131 1.35 80.0368 C4H4N2+ 1 80.0369 -0.82 80.0495 C5H6N+ 1 80.0495 0.58 84.0444 C4H6NO+ 1 84.0444 -0.05 85.0888 C5H11N+ 1 85.0886 2.14 91.0291 C5H3N2+ 1 91.0291 0.81 91.0542 C7H7+ 1 91.0542 -0.34 92.0133 C5H2NO+ 1 92.0131 1.84 92.0369 C5H4N2+ 1 92.0369 0.45 92.0495 C6H6N+ 1 92.0495 0.34 93.021 C5H3NO+ 1 93.0209 0.9 93.0448 C5H5N2+ 1 93.0447 0.51 93.07 C7H9+ 1 93.0699 1.27 94.0288 C5H4NO+ 1 94.0287 0.72 94.0526 C5H6N2+ 1 94.0525 0.17 95.0241 C4H3N2O+ 1 95.024 1.22 96.0081 C4H2NO2+ 1 96.008 0.94 102.0549 C4H8NO2+ 1 102.055 -0.93 103.0543 C8H7+ 1 103.0542 0.64 104.0245 C5H2N3+ 1 104.0243 1.22 104.0494 C7H6N+ 1 104.0495 -0.37 105.0211 C6H3NO+ 1 105.0209 1.46 105.0448 C6H5N2+ 1 105.0447 0.39 105.0572 C7H7N+ 1 105.0573 -1.02 106.0526 C6H6N2+ 1 106.0525 0.67 107.024 C5H3N2O+ 1 107.024 -0.17 108.0079 C5H2NO2+ 1 108.008 -0.75 109.0158 C5H3NO2+ 1 109.0158 -0.39 115.0545 C9H7+ 1 115.0542 2.06 117.0321 C6H3N3+ 1 117.0321 -0.76 117.0448 C7H5N2+ 1 117.0447 0.72 117.0574 C8H7N+ 1 117.0573 0.5 118.0397 C6H4N3+ 1 118.04 -2.04 118.0649 C8H8N+ 2 118.0651 -1.76 119.0241 C6H3N2O+ 2 119.024 1.17 120.0557 C6H6N3+ 1 120.0556 0.74 120.0807 C8H10N+ 1 120.0808 -0.32 121.0396 C6H5N2O+ 1 121.0396 0.03 122.0239 C6H4NO2+ 2 122.0237 1.9 123.0188 C5H3N2O2+ 1 123.0189 -0.64 124.0266 C5H4N2O2+ 1 124.0267 -0.74 125.0343 C5H5N2O2+ 1 125.0346 -1.77 130.0652 C9H8N+ 2 130.0651 0.4 131.0241 C7H3N2O+ 2 131.024 0.94 131.0603 C8H7N2+ 2 131.0604 -0.29 131.0731 C9H9N+ 2 131.073 0.85 132.0187 C6H2N3O+ 1 132.0192 -3.8 132.0317 C7H4N2O+ 1 132.0318 -0.82 132.0557 C7H6N3+ 2 132.0556 0.3 132.0808 C9H10N+ 2 132.0808 0.37 133.0397 C7H5N2O+ 2 133.0396 0.21 133.0521 C8H7NO+ 2 133.0522 -0.73 134.0351 C6H4N3O+ 2 134.0349 1.36 134.0475 C7H6N2O+ 1 134.0475 0.09 135.0188 C6H3N2O2+ 1 135.0189 -0.44 135.0426 C6H5N3O+ 1 135.0427 -0.48 136.0268 C6H4N2O2+ 2 136.0267 0.2 137.0347 C6H5N2O2+ 2 137.0346 0.85 143.0599 CH11N4O2S+ 2 143.0597 1.56 144.1019 C7H14NO2+ 1 144.1019 -0.27 145.0397 C8H5N2O+ 3 145.0396 0.26 145.076 C9H9N2+ 3 145.076 0.09 145.1052 C2H15N3O4+ 2 145.1057 -3.62 146.0843 C3H16NO3S+ 2 146.0845 -1.66 148.0142 C6H2N3O2+ 2 148.0142 0.27 148.0505 C7H6N3O+ 1 148.0505 -0.51 148.0756 C9H10NO+ 2 148.0757 -0.55 149.0222 C6H3N3O2+ 2 149.022 1.62 149.0347 C7H5N2O2+ 2 149.0346 0.99 150.0301 C6H4N3O2+ 2 150.0298 1.95 150.0421 C7H6N2O2+ 1 150.0424 -1.83 151.05 C7H7N2O2+ 1 151.0502 -1.58 152.0215 C6H4N2O3+ 1 152.0216 -1.08 159.0552 C9H7N2O+ 2 159.0553 -0.7 160.0636 C3H14NO4S+ 2 160.0638 -1.37 161.0456 C7H5N4O+ 1 161.0458 -1.09 161.0708 C9H9N2O+ 2 161.0709 -0.75 163.0503 C8H7N2O2+ 3 163.0502 0.58 165.0172 H9N2O6S+ 2 165.0176 -2.02 165.0295 C7H5N2O3+ 2 165.0295 0.11 166.0371 C7H6N2O3+ 1 166.0373 -0.88 167.0453 C7H7N2O3+ 2 167.0451 1.34 168.0167 C6H4N2O4+ 1 168.0166 0.77 170.0144 C6H6N2O2S+ 1 170.0144 -0.02 171.0223 C6H7N2O2S+ 1 171.0223 0.27 176.0817 C9H10N3O+ 2 176.0818 -0.97 177.066 C9H9N2O2+ 3 177.0659 0.64 178.0249 C7H4N3O3+ 2 178.0247 0.89 178.0739 C9H10N2O2+ 3 178.0737 1 179.0325 C7H5N3O3+ 2 179.0325 -0.2 180.0404 C7H6N3O3+ 2 180.0404 0.33 182.0197 C6H4N3O4+ 1 182.0196 0.58 182.0962 C5H16N3O2S+ 1 182.0958 2.08 184.0352 C6H6N3O4+ 1 184.0353 -0.71 194.0187 C7H4N3O4+ 1 194.0196 -4.98 196.0353 C7H6N3O4+ 1 196.0353 0.25 197.0252 C7H7N3O2S+ 1 197.0253 -0.67 198.0146 C6H4N3O5+ 1 198.0145 0.49 201.0206 C6H7N3O3S+ 2 201.0203 1.9 206.0308 CH10N4O6S+ 1 206.0316 -3.59 212.0124 C7H6N3O3S+ 1 212.0124 0.03 213.0204 C7H7N3O3S+ 1 213.0203 0.62 214.0164 C8H8NO4S+ 2 214.0169 -2.19 214.0285 C7H8N3O3S+ 2 214.0281 1.79 217.0151 C6H7N3O4S+ 2 217.0152 -0.17 218.0227 C6H8N3O4S+ 2 218.023 -1.26 223.041 C9H9N3O2S+ 1 223.041 -0.17 224.0489 C9H10N3O2S+ 1 224.0488 0.19 224.0667 C9H10N3O4+ 1 224.0666 0.34 225.057 C9H11N3O2S+ 2 225.0566 1.44 227.0236 C7H7N4O3S+ 2 227.0233 1.12 227.9958 C8H6NO5S+ 2 227.9961 -1.3 228.0074 C7H6N3O4S+ 1 228.0074 0.23 229.9866 C6H4N3O5S+ 1 229.9866 -0.29 230.012 C8H8NO5S+ 1 230.0118 0.82 230.0234 C7H8N3O4S+ 2 230.023 1.87 231.0183 C6H7N4O4S+ 1 231.0183 0.38 231.9792 C6H4N2O6S+ 1 231.9785 3.01 232.0024 C6H6N3O5S+ 2 232.0023 0.36 238.028 C9H8N3O3S+ 1 238.0281 -0.55 240.044 C9H10N3O3S+ 2 240.0437 1.03 240.0616 C9H10N3O5+ 1 240.0615 0.28 241.0513 C9H11N3O3S+ 1 241.0516 -0.91 241.9868 C7H4N3O5S+ 2 241.9866 0.89 242.0105 C7H6N4O4S+ 1 242.0104 0.3 243.0184 C7H7N4O4S+ 2 243.0183 0.7 244.9862 C7H5N2O6S+ 1 244.9863 -0.46 244.9979 C6H5N4O5S+ 2 244.9975 1.52 245.9817 C6H4N3O6S+ 1 245.9815 0.69 246.0053 C6H6N4O5S+ 1 246.0053 -0.08 247.0133 C6H7N4O5S+ 2 247.0132 0.63 255.0179 C8H7N4O4S+ 1 255.0183 -1.35 256.0388 C9H10N3O4S+ 2 256.0387 0.45 256.0555 C9H10N3O6+ 1 256.0564 -3.47 259.0133 C7H7N4O5S+ 2 259.0132 0.62 263.0083 C6H7N4O6S+ 1 263.0081 0.84 267.1222 C12H17N3O4+ 1 267.1214 3.29 269.0341 C9H9N4O4S+ 2 269.0339 0.65 270.0421 C9H10N4O4S+ 2 270.0417 1.51 271.0496 C9H11N4O4S+ 2 271.0496 0.34 271.0874 C12H17NO4S+ 1 271.0873 0.43 278.0078 C7H8N3O7S+ 2 278.0077 0.06 287.0446 C9H11N4O5S+ 2 287.0445 0.33 288.0287 C9H10N3O6S+ 1 288.0285 0.63 289.0601 C9H13N4O5S+ 2 289.0601 -0.06 301.0604 C10H13N4O5S+ 2 301.0601 0.84 305.0552 C9H13N4O6S+ 1 305.055 0.62 309.0607 C7H13N6O6S+ 2 309.0612 -1.68 313.097 C12H17N4O4S+ 1 313.0965 1.54 329.0918 C12H17N4O5S+ 1 329.0914 1.15 347.1022 C12H19N4O6S+ 1 347.102 0.73 PK$NUM_PEAK: 172 PK$PEAK: m/z int. rel.int. 52.0184 22392.4 8 53.0024 20814.2 7 56.0133 128523 46 56.0497 10467.1 3 57.0337 61138.4 21 58.0289 3338.2 1 58.0653 17209.8 6 59.0494 12911.8 4 60.0809 12570.7 4 63.9853 18242.2 6 64.0183 7565.2 2 65.0261 19055.5 6 66.0213 3843.5 1 66.0339 5711.5 2 68.0132 7458.8 2 70.0289 6919.9 2 70.0653 3600.8 1 77.0261 3224.4 1 78.0339 47887.8 17 79.0291 23215.5 8 79.0418 4819.3 1 80.0132 20672.3 7 80.0368 3593.6 1 80.0495 7210.4 2 84.0444 15069.2 5 85.0888 3348.4 1 91.0291 3839.3 1 91.0542 6638.2 2 92.0133 4475.8 1 92.0369 27298.9 9 92.0495 5954.2 2 93.021 6498.8 2 93.0448 16896.8 6 93.07 2943.1 1 94.0288 7397.2 2 94.0526 4432.2 1 95.0241 13769.6 4 96.0081 4615.5 1 102.0549 7152.1 2 103.0543 4646.9 1 104.0245 4001.7 1 104.0494 19445.3 6 105.0211 2876 1 105.0448 32633.4 11 105.0572 6415 2 106.0526 4487.6 1 107.024 7424.6 2 108.0079 4139.8 1 109.0158 5649.9 2 115.0545 4767 1 117.0321 4890.1 1 117.0448 6495.8 2 117.0574 70556.7 25 118.0397 3179.5 1 118.0649 5165.7 1 119.0241 36348.3 13 120.0557 6063.7 2 120.0807 17596.5 6 121.0396 23968.2 8 122.0239 3152.5 1 123.0188 4818 1 124.0266 3529.9 1 125.0343 2958.7 1 130.0652 4734 1 131.0241 3824.7 1 131.0603 14104.7 5 131.0731 5615.6 2 132.0187 3069.4 1 132.0317 44083.1 15 132.0557 3547.3 1 132.0808 51529.5 18 133.0397 90984.7 32 133.0521 6410.4 2 134.0351 3287.4 1 134.0475 14991.9 5 135.0188 6104.6 2 135.0426 5431.1 1 136.0268 14797.2 5 137.0347 4962.5 1 143.0599 4349.7 1 144.1019 20522 7 145.0397 110165.4 39 145.076 19875.1 7 145.1052 33361.8 11 146.0843 3200.6 1 148.0142 20560.5 7 148.0505 17877.8 6 148.0756 17352.5 6 149.0222 6080.7 2 149.0347 43950.2 15 150.0301 5224.5 1 150.0421 3521.8 1 151.05 5325.7 1 152.0215 14072.3 5 159.0552 6983 2 160.0636 3964.6 1 161.0456 3095.5 1 161.0708 39726.9 14 163.0503 3834.5 1 165.0172 4520.6 1 165.0295 7006.4 2 166.0371 3180.8 1 167.0453 6503.7 2 168.0167 5072.3 1 170.0144 25880.2 9 171.0223 29190.2 10 176.0817 3552.1 1 177.066 36604.2 13 178.0249 13886.4 4 178.0739 15057.4 5 179.0325 13628 4 180.0404 13850.7 4 182.0197 16046.6 5 182.0962 3179.9 1 184.0352 12172 4 194.0187 3805 1 196.0353 6577.9 2 197.0252 24050.3 8 198.0146 408692.1 146 201.0206 4946.2 1 206.0308 26809.1 9 212.0124 39879.1 14 213.0204 69377 24 214.0164 3699.4 1 214.0285 11995.5 4 217.0151 22239.3 7 218.0227 3735.2 1 223.041 4084.4 1 224.0489 13087.6 4 224.0667 13949.2 5 225.057 26359.2 9 227.0236 3068.7 1 227.9958 8391.7 3 228.0074 115571.7 41 229.9866 5966.7 2 230.012 2820.4 1 230.0234 13946 5 231.0183 49369.8 17 231.9792 4709.7 1 232.0024 56832.9 20 238.028 4379.8 1 240.044 37024.8 13 240.0616 288759.7 103 241.0513 7334.1 2 241.9868 11856.8 4 242.0105 39033.8 14 243.0184 296100.3 106 244.9862 3330.8 1 244.9979 29268.3 10 245.9817 371355.5 133 246.0053 20551.1 7 247.0133 352822.8 126 255.0179 4167 1 256.0388 48617.4 17 256.0555 6591.4 2 259.0133 267804.5 96 263.0083 254154.2 91 267.1222 4709.2 1 269.0341 34488 12 270.0421 23668 8 271.0496 62753.6 22 271.0874 3689.4 1 278.0078 6125.3 2 287.0446 158032.5 56 288.0287 642758.4 230 289.0601 14591.9 5 301.0604 124378.1 44 305.0552 588422.3 211 309.0607 19203.1 6 313.097 26385.9 9 329.0918 6736 2 347.1022 2782456.5 999 //