MassBank Record: EQ361053



 Oxytetracycline; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ361053
RECORD_TITLE: Oxytetracycline; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Schymanski EDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Singer HDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3610

CH$NAME: Oxytetracycline CH$NAME: (4S,4aR,5S,5aR,6S,12aS)-4-(Dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide CH$NAME: 2-carbamoyl-4-(dimethylazaniumyl)-5,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C22H24N2O9 CH$EXACT_MASS: 460.14818 CH$SMILES: CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31) CH$LINK: CAS 79-57-2 CH$LINK: PUBCHEM 54686003 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 10482174
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 4.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 459.1405 MS$FOCUSED_ION: PRECURSOR_M/Z 459.1409 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 1.9.6
PK$SPLASH: splash10-0h99-0892000000-b6673daea98ebcb79324 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0188 C3H3O- 1 55.0189 -1.97 57.0345 C3H5O- 1 57.0346 -0.85 59.0138 C2H3O2- 1 59.0139 -1.24 63.0241 C5H3- 1 63.024 1.21 65.0397 C5H5- 1 65.0397 -0.06 65.9984 C3NO- 1 65.9985 -1.47 67.0188 C4H3O- 1 67.0189 -1.77 67.0516 H7N2O2- 1 67.0513 4.76 68.0141 C3H2NO- 1 68.0142 -1.72 68.9982 C3HO2- 1 68.9982 -0.48 69.0346 C4H5O- 1 69.0346 0.6 71.0139 C3H3O2- 1 71.0139 1.37 72.9932 C2HO3- 1 72.9931 1.54 75.0088 C2H3O3- 1 75.0088 0.57 79.0189 C5H3O- 1 79.0189 -1.12 80.0268 C5H4O- 1 80.0268 0.83 81.0345 C5H5O- 1 81.0346 -1.09 82.0298 C4H4NO- 1 82.0298 -0.94 83.0138 C4H3O2- 1 83.0139 -0.28 84.009 C3H2NO2- 1 84.0091 -1.33 85.0295 C4H5O2- 1 85.0295 -0.27 86.0248 C3H4NO2- 1 86.0248 0.67 87.0087 C3H3O3- 1 87.0088 -0.89 91.0188 C6H3O- 1 91.0189 -1.52 93.0346 C6H5O- 1 93.0346 -0.09 95.0138 C5H3O2- 1 95.0139 -0.56 96.0092 C4H2NO2- 1 96.0091 0.81 96.993 C4HO3- 1 96.9931 -0.8 97.0294 C5H5O2- 1 97.0295 -0.96 98.0247 C4H4NO2- 1 98.0248 -0.53 99.0087 C4H3O3- 1 99.0088 -0.38 100.0768 C5H10NO- 1 100.0768 -0.08 106.0297 C6H4NO- 1 106.0298 -1.67 107.0138 C6H3O2- 1 107.0139 -0.96 107.0504 C7H7O- 1 107.0502 1.14 108.0217 C6H4O2- 1 108.0217 -0.07 109.0295 C6H5O2- 1 109.0295 -0.39 111.0088 C5H3O3- 1 111.0088 -0.07 112.0769 C6H10NO- 1 112.0768 0.83 115.0036 C4H3O4- 1 115.0037 -0.8 117.0346 C8H5O- 1 117.0346 0.44 119.0139 C7H3O2- 1 119.0139 0.06 119.0502 C8H7O- 1 119.0502 -0.66 121.0296 C7H5O2- 1 121.0295 0.47 122.0248 C6H4NO2- 1 122.0248 0.56 122.0372 C7H6O2- 1 122.0373 -1.05 122.0611 C7H8NO- 1 122.0611 -0.22 123.0088 C6H3O3- 1 123.0088 0.43 123.0451 C7H7O2- 1 123.0452 -0.19 124.0165 C6H4O3- 1 124.0166 -0.75 124.0403 C6H6NO2- 1 124.0404 -0.82 124.988 C5HO4- 1 124.988 -0.58 125.0243 C6H5O3- 1 125.0244 -0.54 125.072 C6H9N2O- 1 125.072 -0.45 126.0196 C5H4NO3- 1 126.0197 -0.29 126.0322 C6H6O3- 1 126.0322 -0.73 126.056 C6H8NO2- 1 126.0561 -0.41 127.0403 C6H7O3- 1 127.0401 1.44 129.0671 C5H9N2O2- 1 129.067 1.23 133.0294 C8H5O2- 1 133.0295 -0.4 134.0248 C7H4NO2- 1 134.0248 0.13 134.0371 C8H6O2- 1 134.0373 -1.33 135.0087 C7H3O3- 1 135.0088 -0.2 135.0451 C8H7O2- 1 135.0452 -0.1 136.0164 C7H4O3- 1 136.0166 -1.49 136.0403 C7H6NO2- 1 136.0404 -0.68 136.0766 C8H10NO- 1 136.0768 -1.08 136.988 C6HO4- 1 136.988 -0.09 137.0244 C7H5O3- 1 137.0244 -0.35 137.0482 C7H7NO2- 1 137.0482 -0.42 137.0605 C8H9O2- 1 137.0608 -1.99 138.0194 C6H4NO3- 1 138.0197 -1.93 138.0321 C7H6O3- 1 138.0322 -0.89 138.0561 C7H8NO2- 1 138.0561 0.35 139.0035 C6H3O4- 1 139.0037 -0.95 139.0149 C5H3N2O3- 1 139.0149 -0.11 140.0351 C6H6NO3- 1 140.0353 -1.19 140.0718 C7H10NO2- 1 140.0717 0.41 141.0067 C5H3NO4- 1 141.0068 -0.19 141.0194 C6H5O4- 1 141.0193 0.2 141.0668 C6H9N2O2- 1 141.067 -0.72 142.0145 C5H4NO4- 1 142.0146 -0.78 142.9985 C5H3O5- 1 142.9986 -0.61 144.0669 C6H10NO3- 1 144.0666 1.9 145.0293 C9H5O2- 1 145.0295 -1.4 146.0373 C9H6O2- 1 146.0373 -0.33 147.0451 C9H7O2- 1 147.0452 -0.09 148.04 C8H6NO2- 1 148.0404 -2.92 149.0118 C7H3NO3- 1 149.0118 -0.41 149.0244 C8H5O3- 1 149.0244 0.08 149.0482 C8H7NO2- 1 149.0482 -0.45 149.9956 C7H2O4- 1 149.9959 -1.58 150.0196 C7H4NO3- 1 150.0197 -0.38 151.0038 C7H3O4- 1 151.0037 0.91 151.0275 C7H5NO3- 1 151.0275 -0.21 152.0117 C7H4O4- 1 152.0115 1.53 152.0353 C7H6NO3- 1 152.0353 0.02 152.0717 C8H10NO2- 1 152.0717 0.05 153.0194 C7H5O4- 1 153.0193 0.38 154.0148 C6H4NO4- 1 154.0146 1.16 154.0383 C6H6N2O3- 1 154.0384 -0.46 154.0869 C8H12NO2- 1 154.0874 -3.13 157.0657 C11H9O- 1 157.0659 -0.95 158.0368 C10H6O2- 1 158.0373 -3.4 159.0451 C10H7O2- 1 159.0452 -0.08 161.0244 C9H5O3- 1 161.0244 -0.11 162.0199 C8H4NO3- 1 162.0197 1.19 162.0322 C9H6O3- 1 162.0322 -0.51 163.0038 C8H3O4- 1 163.0037 0.66 163.0276 C8H5NO3- 1 163.0275 0.73 163.0401 C9H7O3- 1 163.0401 -0.05 164.0115 C8H4O4- 1 164.0115 0.14 164.0354 C8H6NO3- 1 164.0353 0.69 164.0714 C9H10NO2- 1 164.0717 -1.66 165.0192 C8H5O4- 1 165.0193 -0.92 165.0431 C8H7NO3- 1 165.0431 -0.37 165.0557 C9H9O3- 1 165.0557 -0.23 166.0145 C7H4NO4- 1 166.0146 -0.55 166.0871 C9H12NO2- 1 166.0874 -1.7 167.0223 C7H5NO4- 1 167.0224 -0.88 168.0302 C7H6NO4- 1 168.0302 -0.19 168.0665 C8H10NO3- 1 168.0666 -0.69 169.0142 C7H5O5- 1 169.0142 -0.45 169.0255 C6H5N2O4- 1 169.0255 -0.12 169.0616 C7H9N2O3- 1 169.0619 -1.34 170.0822 C8H12NO3- 1 170.0823 -0.28 171.045 C11H7O2- 1 171.0452 -1.19 172.053 C11H8O2- 1 172.053 0.19 173.0245 C10H5O3- 1 173.0244 0.71 173.0607 C11H9O2- 1 173.0608 -0.71 174.0321 C10H6O3- 1 174.0322 -0.65 175.0397 C10H7O3- 1 175.0401 -1.87 175.0761 C11H11O2- 1 175.0765 -2.13 177.0306 C8H5N2O3- 1 177.0306 0.19 177.0556 C10H9O3- 1 177.0557 -0.44 178.0146 C8H4NO4- 1 178.0146 -0.18 178.0514 C9H8NO3- 1 178.051 2.66 178.9986 C8H3O5- 1 178.9986 -0.09 179.0225 C8H5NO4- 1 179.0224 0.3 180.0302 C8H6NO4- 1 180.0302 -0.34 180.0662 C9H10NO3- 1 180.0666 -2.09 181.038 C8H7NO4- 1 181.0381 -0.15 182.0821 C9H12NO3- 1 182.0823 -1.14 183.045 C12H7O2- 1 183.0452 -1.11 183.0817 C13H11O- 1 183.0815 1.15 184.0532 C12H8O2- 1 184.053 1.48 185.0241 C11H5O3- 1 185.0244 -1.72 185.0607 C12H9O2- 1 185.0608 -0.4 186.0319 C11H6O3- 1 186.0322 -2 186.0687 C12H10O2- 1 186.0686 0.22 187.04 C11H7O3- 1 187.0401 -0.52 187.0763 C12H11O2- 1 187.0765 -0.55 188.0479 C11H8O3- 1 188.0479 0.09 189.0194 C10H5O4- 1 189.0193 0.31 189.0557 C11H9O3- 1 189.0557 0.01 190.0273 C10H6O4- 1 190.0272 0.65 190.0511 C10H8NO3- 1 190.051 0.44 190.0872 C11H12NO2- 1 190.0874 -0.64 191.035 C10H7O4- 1 191.035 0.2 191.0715 C11H11O3- 1 191.0714 0.69 192.0309 C9H6NO4- 1 192.0302 3.53 192.0538 C9H8N2O3- 1 192.054 -1.15 192.0668 C10H10NO3- 1 192.0666 1.06 192.1027 C11H14NO2- 1 192.103 -1.52 193.0622 C9H9N2O3- 1 193.0619 1.78 194.0219 C9H6O5- 1 194.0221 -0.73 194.0459 C9H8NO4- 1 194.0459 0.1 195.0409 C8H7N2O4- 1 195.0411 -1.13 196.0249 C8H6NO5- 1 196.0251 -1 196.0528 C13H8O2- 1 196.053 -0.91 196.0609 C9H10NO4- 1 196.0615 -3.12 197.0609 C13H9O2- 1 197.0608 0.44 199.0395 C12H7O3- 1 199.0401 -2.8 199.0764 C13H11O2- 1 199.0765 -0.17 200.0476 C12H8O3- 1 200.0479 -1.56 201.0557 C12H9O3- 1 201.0557 -0.14 202.0269 C11H6O4- 1 202.0272 -1.22 202.0636 C12H10O3- 1 202.0635 0.23 203.0349 C11H7O4- 1 203.035 -0.41 203.0714 C12H11O3- 1 203.0714 0.01 207.0775 C10H11N2O3- 1 207.0775 -0.27 208.0532 C14H8O2- 1 208.053 1.21 208.0613 C10H10NO4- 1 208.0615 -0.97 209.0606 C14H9O2- 1 209.0608 -0.83 210.0691 C14H10O2- 1 210.0686 2.29 211.0398 C13H7O3- 1 211.0401 -1.17 211.0765 C14H11O2- 1 211.0765 0.13 212.0479 C13H8O3- 1 212.0479 0.03 212.0845 C14H12O2- 1 212.0843 0.95 213.0191 C12H5O4- 1 213.0193 -1.18 213.0558 C13H9O3- 1 213.0557 0.29 213.092 C14H13O2- 1 213.0921 -0.63 214.0267 C12H6O4- 1 214.0272 -1.9 214.0633 C13H10O3- 1 214.0635 -0.95 214.9989 C11H3O5- 1 214.9986 1.46 215.035 C12H7O4- 1 215.035 -0.1 215.0712 C13H11O3- 1 215.0714 -0.55 216.0306 C11H6NO4- 1 216.0302 1.75 216.0426 C12H8O4- 1 216.0428 -0.91 217.0144 C11H5O5- 1 217.0142 0.66 217.0505 C12H9O4- 1 217.0506 -0.56 217.0869 C13H13O3- 1 217.087 -0.45 218.022 C11H6O5- 1 218.0221 -0.24 218.0819 C12H12NO3- 1 218.0823 -1.64 219.0658 C12H11O4- 1 219.0663 -2.25 219.0813 C16H11O- 1 219.0815 -0.86 220.0535 C15H8O2- 1 220.053 2.46 221.0602 C15H9O2- 1 221.0608 -2.5 222.0685 C15H10O2- 1 222.0686 -0.58 223.0765 C15H11O2- 1 223.0765 0.25 224.0478 C14H8O3- 1 224.0479 -0.37 225.0557 C14H9O3- 1 225.0557 -0.26 225.0921 C15H13O2- 1 225.0921 -0.24 226.0633 C14H10O3- 1 226.0635 -1.16 226.087 C14H12NO2- 1 226.0874 -1.56 227.0352 C13H7O4- 1 227.035 0.78 227.0713 C14H11O3- 1 227.0714 -0.25 228.0428 C13H8O4- 1 228.0428 -0.21 229.0505 C13H9O4- 1 229.0506 -0.67 229.087 C14H13O3- 1 229.087 -0.08 230.0218 C12H6O5- 1 230.0221 -1.31 230.0583 C13H10O4- 1 230.0585 -0.68 231.0298 C12H7O5- 1 231.0299 -0.51 231.0663 C13H11O4- 1 231.0663 0.16 233.0457 C12H9O5- 1 233.0455 0.83 233.0608 C16H9O2- 1 233.0608 0.2 235.0398 C15H7O3- 1 235.0401 -1.1 235.0762 C16H11O2- 1 235.0765 -1.2 236.0837 C16H12O2- 1 236.0843 -2.62 237.0555 C15H9O3- 1 237.0557 -0.75 237.092 C16H13O2- 1 237.0921 -0.27 238.0636 C15H10O3- 1 238.0635 0.37 238.0876 C15H12NO2- 1 238.0874 1.08 239.0354 C14H7O4- 1 239.035 1.87 239.0714 C15H11O3- 1 239.0714 0.18 240.0433 C14H8O4- 1 240.0428 1.93 241.0512 C14H9O4- 1 241.0506 2.19 241.0871 C15H13O3- 1 241.087 0.13 242.0583 C14H10O4- 1 242.0585 -0.82 243.0661 C14H11O4- 1 243.0663 -0.63 245.0454 C13H9O5- 1 245.0455 -0.48 245.0817 C14H13O4- 1 245.0819 -1.03 246.0682 C17H10O2- 1 246.0686 -1.94 247.0764 C17H11O2- 1 247.0765 -0.22 248.0481 C16H8O3- 1 248.0479 0.76 249.0557 C16H9O3- 1 249.0557 0.05 250.0629 C16H10O3- 1 250.0635 -2.45 251.0349 C15H7O4- 1 251.035 -0.49 251.0711 C16H11O3- 1 251.0714 -1.27 252.0428 C15H8O4- 1 252.0428 -0.19 252.1027 C16H14NO2- 1 252.103 -1.04 253.0506 C15H9O4- 1 253.0506 -0.17 253.0866 C16H13O3- 1 253.087 -1.45 254.0584 C15H10O4- 1 254.0585 -0.23 254.1181 C16H16NO2- 1 254.1187 -2.13 255.03 C14H7O5- 1 255.0299 0.56 255.0662 C15H11O4- 1 255.0663 -0.44 256.0376 C14H8O5- 1 256.0377 -0.4 256.134 C16H18NO2- 1 256.1343 -1.18 257.0456 C14H9O5- 1 257.0455 0.17 257.0821 C15H13O4- 1 257.0819 0.73 258.0528 C14H10O5- 1 258.0534 -2.14 259.0613 C14H11O5- 1 259.0612 0.32 261.0554 C17H9O3- 1 261.0557 -1.26 262.0636 C17H10O3- 1 262.0635 0.22 263.0712 C17H11O3- 1 263.0714 -0.52 264.0434 C16H8O4- 1 264.0428 2.09 264.066 C16H10NO3- 1 264.0666 -2.3 264.0793 C17H12O3- 1 264.0792 0.44 265.0503 C16H9O4- 1 265.0506 -1.18 265.0872 C17H13O3- 1 265.087 0.76 266.0582 C16H10O4- 1 266.0585 -0.97 266.0949 C17H14O3- 1 266.0948 0.03 266.1188 C17H16NO2- 1 266.1187 0.55 267.0662 C16H11O4- 1 267.0663 -0.23 268.0376 C15H8O5- 1 268.0377 -0.45 268.0614 C15H10NO4- 1 268.0615 -0.38 268.0743 C16H12O4- 1 268.0741 0.64 268.0977 C16H14NO3- 1 268.0979 -0.85 268.1343 C17H18NO2- 1 268.1343 -0.08 269.0459 C15H9O5- 1 269.0455 1.2 269.0821 C16H13O4- 1 269.0819 0.47 270.0535 C15H10O5- 1 270.0534 0.36 271.0611 C15H11O5- 1 271.0612 -0.25 271.0974 C16H15O4- 1 271.0976 -0.64 272.0689 C15H12O5- 1 272.069 -0.3 273.0403 C14H9O6- 1 273.0405 -0.67 273.0557 C18H9O3- 1 273.0557 -0.1 273.0767 C15H13O5- 1 273.0768 -0.69 274.0484 C14H10O6- 1 274.0483 0.52 274.0632 C18H10O3- 1 274.0635 -1.25 275.0721 C18H11O3- 1 275.0714 2.7 276.0426 C17H8O4- 1 276.0428 -0.64 277.0505 C17H9O4- 1 277.0506 -0.55 278.0581 C17H10O4- 1 278.0585 -1.29 278.0823 C17H12NO3- 1 278.0823 0.26 279.0298 C16H7O5- 1 279.0299 -0.31 279.0661 C17H11O4- 1 279.0663 -0.65 279.0898 C17H13NO3- 1 279.0901 -0.9 280.0742 C17H12O4- 1 280.0741 0.29 280.0979 C17H14NO3- 1 280.0979 -0.17 281.0456 C16H9O5- 1 281.0455 0.26 281.082 C17H13O4- 1 281.0819 0.24 282.0534 C16H10O5- 1 282.0534 0.1 282.077 C16H12NO4- 1 282.0772 -0.79 282.1135 C17H16NO3- 1 282.1136 -0.38 283.061 C16H11O5- 1 283.0612 -0.8 284.1291 C17H18NO3- 1 284.1292 -0.45 285.0765 C16H13O5- 1 285.0768 -1.22 289.0509 C18H9O4- 1 289.0506 0.82 289.0717 C15H13O6- 1 289.0718 -0.08 290.0579 C18H10O4- 1 290.0585 -1.96 290.1187 C19H16NO2- 1 290.1187 0.1 291.0662 C18H11O4- 1 291.0663 -0.21 292.0376 C17H8O5- 1 292.0377 -0.35 292.0743 C18H12O4- 1 292.0741 0.56 292.1341 C19H18NO2- 1 292.1343 -0.52 293.0456 C17H9O5- 1 293.0455 0.25 293.0817 C18H13O4- 1 293.0819 -0.83 294.0535 C17H10O5- 1 294.0534 0.5 294.1133 C18H16NO3- 1 294.1136 -0.91 295.0611 C17H11O5- 1 295.0612 -0.16 296.0928 C17H14NO4- 1 296.0928 -0.14 297.0767 C17H13O5- 1 297.0768 -0.36 298.1087 C17H16NO4- 1 298.1085 0.6 300.1233 C17H18NO4- 1 300.1241 -2.64 301.0711 C16H13O6- 1 301.0718 -2.13 303.0294 C18H7O5- 1 303.0299 -1.51 305.045 C18H9O5- 1 305.0455 -1.79 306.0772 C18H12NO4- 1 306.0772 0.16 306.1131 C19H16NO3- 1 306.1136 -1.39 307.061 C18H11O5- 1 307.0612 -0.67 308.0693 C18H12O5- 1 308.069 0.97 308.1293 C19H18NO3- 1 308.1292 0.24 309.0408 C17H9O6- 1 309.0405 1.26 309.0772 C18H13O5- 1 309.0768 1.11 310.0852 C18H14O5- 1 310.0847 1.67 310.1448 C19H20NO3- 1 310.1449 -0.15 311.056 C17H11O6- 1 311.0561 -0.33 312.1241 C18H18NO4- 1 312.1241 -0.01 314.1033 C17H16NO5- 1 314.1034 -0.24 316.0609 C19H10NO4- 1 316.0615 -1.9 316.1189 C17H18NO5- 1 316.119 -0.43 317.0453 C19H9O5- 1 317.0455 -0.68 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