MassBank Record: EQ361054



 Oxytetracycline; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ361054
RECORD_TITLE: Oxytetracycline; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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$SPLASH: splash10-0h2r-1960000000-5e5c2e403d625802d951 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0189 C3H3O- 1 55.0189 -1.06 57.0346 C3H5O- 1 57.0346 -0.5 58.0298 C2H4NO- 1 58.0298 -0.64 59.0138 C2H3O2- 1 59.0139 -0.39 63.0239 C5H3- 1 63.024 -1.65 65.0033 C4HO- 1 65.0033 0.03 65.0397 C5H5- 1 65.0397 0.4 65.9986 C3NO- 1 65.9985 0.35 67.0189 C4H3O- 1 67.0189 -0.12 67.0514 H7N2O2- 1 67.0513 1.48 68.0143 C3H2NO- 1 68.0142 1.07 68.9982 C3HO2- 1 68.9982 0.1 69.0346 C4H5O- 1 69.0346 0.17 71.014 C3H3O2- 1 71.0139 1.51 72.9932 C2HO3- 1 72.9931 1.13 73.0295 C3H5O2- 1 73.0295 0.37 78.0349 C5H4N- 1 78.0349 -0.16 79.0189 C5H3O- 1 79.0189 -0.74 80.0267 C5H4O- 1 80.0268 -0.29 81.0345 C5H5O- 1 81.0346 -0.47 83.0139 C4H3O2- 1 83.0139 -0.04 84.009 C3H2NO2- 1 84.0091 -0.86 85.0295 C4H5O2- 1 85.0295 -0.27 86.0247 C3H4NO2- 1 86.0248 -1.07 87.0087 C3H3O3- 1 87.0088 -0.89 90.0347 C6H4N- 1 90.0349 -2.58 91.0189 C6H3O- 1 91.0189 -0.2 92.0265 C6H4O- 1 92.0268 -3.19 93.0345 C6H5O- 1 93.0346 -0.63 94.0299 C5H4NO- 1 94.0298 1.2 95.0138 C5H3O2- 1 95.0139 -0.35 95.0501 C6H7O- 1 95.0502 -1.67 96.0091 C4H2NO2- 1 96.0091 -0.44 96.0454 C5H6NO- 1 96.0455 -1.33 96.993 C4HO3- 1 96.9931 -0.8 97.0294 C5H5O2- 1 97.0295 -0.65 98.0247 C4H4NO2- 1 98.0248 -0.22 99.0087 C4H3O3- 1 99.0088 -0.68 99.0453 C5H7O2- 1 99.0452 1.99 100.0768 C5H10NO- 1 100.0768 -0.08 105.0345 C7H5O- 1 105.0346 -1.13 106.0296 C6H4NO- 1 106.0298 -1.96 107.0139 C6H3O2- 1 107.0139 0.07 107.0501 C7H7O- 1 107.0502 -1.01 107.0614 C6H7N2- 1 107.0615 -0.48 108.0217 C6H4O2- 1 108.0217 -0.07 109.0295 C6H5O2- 1 109.0295 -0.3 110.0247 C5H4NO2- 1 110.0248 -0.29 110.0608 C6H8NO- 1 110.0611 -2.98 111.0088 C5H3O3- 1 111.0088 -0.07 112.0765 C6H10NO- 1 112.0768 -2.21 117.0346 C8H5O- 1 117.0346 -0.16 119.0138 C7H3O2- 1 119.0139 -0.11 119.0502 C8H7O- 1 119.0502 -0.32 121.0295 C7H5O2- 1 121.0295 0.06 121.0533 C7H7NO- 1 121.0533 -0.43 122.0248 C6H4NO2- 1 122.0248 0.23 122.0374 C7H6O2- 1 122.0373 0.51 122.061 C7H8NO- 1 122.0611 -0.96 123.0088 C6H3O3- 1 123.0088 0.1 123.0325 C6H5NO2- 1 123.0326 -0.3 123.0454 C7H7O2- 1 123.0452 1.68 124.0038 C5H2NO3- 1 124.004 -1.5 124.0165 C6H4O3- 1 124.0166 -0.34 124.0402 C6H6NO2- 1 124.0404 -1.39 124.988 C5HO4- 1 124.988 -0.1 125.0244 C6H5O3- 1 125.0244 -0.38 125.072 C6H9N2O- 1 125.072 -0.69 126.0196 C5H4NO3- 1 126.0197 -0.29 126.0322 C6H6O3- 1 126.0322 -0.66 126.056 C6H8NO2- 1 126.0561 -0.41 127.04 C6H7O3- 1 127.0401 -0.53 129.0348 C9H5O- 1 129.0346 1.49 129.0707 C10H9- 1 129.071 -1.81 130.0423 C9H6O- 1 130.0424 -1.18 131.0139 C8H3O2- 1 131.0139 0.66 131.0501 C9H7O- 1 131.0502 -0.75 133.017 C7H3NO2- 1 133.0169 0.32 133.0294 C8H5O2- 1 133.0295 -0.7 134.0247 C7H4NO2- 1 134.0248 -0.09 134.0373 C8H6O2- 1 134.0373 0.01 135.0088 C7H3O3- 1 135.0088 0.02 135.0452 C8H7O2- 1 135.0452 0.2 136.0165 C7H4O3- 1 136.0166 -0.83 136.0406 C7H6NO2- 1 136.0404 1.46 136.0766 C8H10NO- 1 136.0768 -1.16 136.988 C6HO4- 1 136.988 -0.6 137.0243 C7H5O3- 1 137.0244 -1.15 137.0483 C7H7NO2- 1 137.0482 0.31 137.0608 C8H9O2- 1 137.0608 0.05 138.0195 C6H4NO3- 1 138.0197 -1.28 138.0323 C7H6O3- 1 138.0322 0.13 138.0563 C7H8NO2- 1 138.0561 1.87 139.0037 C6H3O4- 1 139.0037 0.06 139.0149 C5H3N2O3- 1 139.0149 -0.33 140.0353 C6H6NO3- 1 140.0353 0.02 140.0717 C7H10NO2- 1 140.0717 -0.16 141.0193 C6H5O4- 1 141.0193 -0.02 141.0669 C6H9N2O2- 1 141.067 -0.57 142.0145 C5H4NO4- 1 142.0146 -0.78 142.9985 C5H3O5- 1 142.9986 -0.47 143.0502 C10H7O- 1 143.0502 -0.34 144.0579 C10H8O- 1 144.0581 -1.2 144.0667 C6H10NO3- 1 144.0666 0.86 145.0295 C9H5O2- 1 145.0295 -0.16 145.0659 C10H9O- 1 145.0659 -0.2 146.0248 C8H4NO2- 1 146.0248 0.33 146.0373 C9H6O2- 1 146.0373 -0.12 147.0453 C9H7O2- 1 147.0452 1.27 148.0043 C7H2NO3- 1 148.004 1.98 148.0167 C8H4O3- 1 148.0166 0.66 148.0405 C8H6NO2- 1 148.0404 0.53 149.0117 C7H3NO3- 1 149.0118 -1.22 149.0243 C8H5O3- 1 149.0244 -0.45 149.0481 C8H7NO2- 1 149.0482 -0.92 149.9958 C7H2O4- 1 149.9959 -0.65 150.0196 C7H4NO3- 1 150.0197 -0.18 151.0037 C7H3O4- 1 151.0037 -0.08 151.0275 C7H5NO3- 1 151.0275 -0.21 152.0115 C7H4O4- 1 152.0115 0.15 152.0354 C7H6NO3- 1 152.0353 0.35 152.0718 C8H10NO2- 1 152.0717 0.64 153.0193 C7H5O4- 1 153.0193 -0.41 154.0384 C6H6N2O3- 1 154.0384 -0.2 155.0501 C11H7O- 1 155.0502 -0.76 157.0659 C11H9O- 1 157.0659 -0.12 158.0374 C10H6O2- 1 158.0373 0.2 159.0451 C10H7O2- 1 159.0452 -0.27 160.0166 C9H4O3- 1 160.0166 -0.08 160.0404 C9H6NO2- 1 160.0404 -0.01 161.0244 C9H5O3- 1 161.0244 0.08 162.0197 C8H4NO3- 1 162.0197 0.33 162.0322 C9H6O3- 1 162.0322 -0.32 163.0038 C8H3O4- 1 163.0037 0.97 163.0276 C8H5NO3- 1 163.0275 0.48 163.04 C9H7O3- 1 163.0401 -0.29 164.0116 C8H4O4- 1 164.0115 0.44 164.0353 C8H6NO3- 1 164.0353 -0.04 164.0718 C9H10NO2- 1 164.0717 0.66 165.0191 C8H5O4- 1 165.0193 -1.53 165.0431 C8H7NO3- 1 165.0431 -0.19 165.0552 C9H9O3- 1 165.0557 -3.38 166.0144 C7H4NO4- 1 166.0146 -1.27 166.0509 C8H8NO3- 1 166.051 -0.22 166.0873 C9H12NO2- 1 166.0874 -0.49 167.0222 C7H5NO4- 1 167.0224 -1.41 168.03 C7H6NO4- 1 168.0302 -1.08 168.0665 C8H10NO3- 1 168.0666 -0.81 169.0254 C6H5N2O4- 1 169.0255 -0.65 171.0451 C11H7O2- 1 171.0452 -0.31 172.053 C11H8O2- 1 172.053 0.3 173.0242 C10H5O3- 1 173.0244 -1.03 173.0607 C11H9O2- 1 173.0608 -0.54 174.0322 C10H6O3- 1 174.0322 -0.53 175.04 C10H7O3- 1 175.0401 -0.22 175.0764 C11H11O2- 1 175.0765 -0.3 176.035 C9H6NO3- 1 176.0353 -1.91 177.0304 C8H5N2O3- 1 177.0306 -0.71 177.0557 C10H9O3- 1 177.0557 0.18 178.0146 C8H4NO4- 1 178.0146 0.27 178.0507 C9H8NO3- 1 178.051 -1.67 178.9989 C8H3O5- 1 178.9986 1.53 179.0228 C8H5NO4- 1 179.0224 2.03 180.0302 C8H6NO4- 1 180.0302 -0.34 180.0582 C13H8O- 1 180.0581 1.04 180.0659 C9H10NO3- 1 180.0666 -3.87 181.0381 C8H7NO4- 1 181.0381 0.13 181.0662 C13H9O- 1 181.0659 1.83 182.082 C9H12NO3- 1 182.0823 -1.25 183.0447 C12H7O2- 1 183.0452 -2.2 183.0814 C13H11O- 1 183.0815 -0.48 184.0534 C12H8O2- 1 184.053 2.4 185.0241 C11H5O3- 1 185.0244 -1.5 185.0608 C12H9O2- 1 185.0608 -0.29 186.0323 C11H6O3- 1 186.0322 0.04 186.0683 C12H10O2- 1 186.0686 -1.66 187.04 C11H7O3- 1 187.0401 -0.52 187.0765 C12H11O2- 1 187.0765 0.41 188.0478 C11H8O3- 1 188.0479 -0.39 189.0193 C10H5O4- 1 189.0193 -0.01 189.0556 C11H9O3- 1 189.0557 -0.41 190.0271 C10H6O4- 1 190.0272 -0.46 190.0508 C10H8NO3- 1 190.051 -0.61 191.0351 C10H7O4- 1 191.035 0.56 191.0712 C11H11O3- 1 191.0714 -1.04 192.0541 C9H8N2O3- 1 192.054 0.41 193.0665 C14H9O- 1 193.0659 3.01 194.0221 C9H6O5- 1 194.0221 0.04 195.0415 C8H7N2O4- 1 195.0411 1.79 195.0816 C14H11O- 1 195.0815 0.26 196.0528 C13H8O2- 1 196.053 -0.76 196.0615 C9H10NO4- 1 196.0615 0.04 197.0608 C13H9O2- 1 197.0608 -0.27 198.0325 C12H6O3- 1 198.0322 1.35 198.0688 C13H10O2- 1 198.0686 0.82 199.0399 C12H7O3- 1 199.0401 -0.74 199.0765 C13H11O2- 1 199.0765 0.08 200.0477 C12H8O3- 1 200.0479 -0.86 201.0557 C12H9O3- 1 201.0557 -0.24 202.0273 C11H6O4- 1 202.0272 0.76 202.0634 C12H10O3- 1 202.0635 -0.9 203.035 C11H7O4- 1 203.035 -0.06 203.0714 C12H11O3- 1 203.0714 0.26 204.043 C11H8O4- 1 204.0428 1.14 205.0651 C15H9O- 1 205.0659 -3.6 206.0223 C10H6O5- 1 206.0221 1.11 207.0446 C14H7O2- 1 207.0452 -2.48 208.0529 C14H8O2- 1 208.053 -0.42 208.0616 C10H10NO4- 1 208.0615 0.28 209.0608 C14H9O2- 1 209.0608 -0.16 210.0686 C14H10O2- 1 210.0686 -0.04 211.0401 C13H7O3- 1 211.0401 -0.04 211.0764 C14H11O2- 1 211.0765 -0.2 212.0478 C13H8O3- 1 212.0479 -0.39 212.0847 C14H12O2- 1 212.0843 2.04 213.0556 C13H9O3- 1 213.0557 -0.51 213.0917 C14H13O2- 1 213.0921 -1.85 214.027 C12H6O4- 1 214.0272 -0.69 214.0636 C13H10O3- 1 214.0635 0.08 214.9984 C11H3O5- 1 214.9986 -0.68 215.0352 C12H7O4- 1 215.035 0.83 215.0712 C13H11O3- 1 215.0714 -0.64 216.0308 C11H6NO4- 1 216.0302 2.77 216.0426 C12H8O4- 1 216.0428 -0.77 217.0137 C11H5O5- 1 217.0142 -2.61 217.0506 C12H9O4- 1 217.0506 -0.2 217.0656 C16H9O- 1 217.0659 -1.51 217.0871 C13H13O3- 1 217.087 0.47 218.022 C11H6O5- 1 218.0221 -0.15 218.0588 C12H10O4- 1 218.0585 1.71 219.0662 C12H11O4- 1 219.0663 -0.51 219.0816 C16H11O- 1 219.0815 0.33 220.0532 C15H8O2- 1 220.053 1.05 221.0608 C15H9O2- 1 221.0608 0.12 222.0684 C15H10O2- 1 222.0686 -1.25 223.0399 C14H7O3- 1 223.0401 -0.98 223.0764 C15H11O2- 1 223.0765 -0.15 224.0478 C14H8O3- 1 224.0479 -0.24 224.0718 C14H10NO2- 1 224.0717 0.21 225.0558 C14H9O3- 1 225.0557 0.28 225.0921 C15H13O2- 1 225.0921 -0.24 226.0639 C14H10O3- 1 226.0635 1.71 226.0872 C14H12NO2- 1 226.0874 -0.76 227.035 C13H7O4- 1 227.035 0.21 227.0714 C14H11O3- 1 227.0714 0.1 228.0429 C13H8O4- 1 228.0428 0.27 229.05 C13H9O4- 1 229.0506 -2.63 229.0872 C14H13O3- 1 229.087 0.84 230.0224 C12H6O5- 1 230.0221 1.64 230.0584 C13H10O4- 1 230.0585 -0.25 231.0301 C12H7O5- 1 231.0299 0.75 231.0663 C13H11O4- 1 231.0663 0.12 232.0528 C16H8O2- 1 232.053 -0.68 233.0607 C16H9O2- 1 233.0608 -0.61 234.0678 C16H10O2- 1 234.0686 -3.37 235.0401 C15H7O3- 1 235.0401 0.18 235.0764 C16H11O2- 1 235.0765 -0.23 236.0481 C15H8O3- 1 236.0479 0.96 236.0721 C15H10NO2- 1 236.0717 1.52 236.0837 C16H12O2- 1 236.0843 -2.28 237.0556 C15H9O3- 1 237.0557 -0.37 237.0923 C16H13O2- 1 237.0921 0.62 238.0266 C14H6O4- 1 238.0272 -2.38 238.0634 C15H10O3- 1 238.0635 -0.81 238.0873 C15H12NO2- 1 238.0874 -0.14 239.0351 C14H7O4- 1 239.035 0.53 239.0713 C15H11O3- 1 239.0714 -0.07 240.0429 C14H8O4- 1 240.0428 0.55 241.0506 C14H9O4- 1 241.0506 -0.01 241.087 C15H13O3- 1 241.087 -0.24 242.0583 C14H10O4- 1 242.0585 -0.44 243.0661 C14H11O4- 1 243.0663 -0.67 245.0455 C13H9O5- 1 245.0455 -0.07 245.0606 C17H9O2- 1 245.0608 -0.99 246.0689 C17H10O2- 1 246.0686 1.1 247.0761 C17H11O2- 1 247.0765 -1.51 248.0477 C16H8O3- 1 248.0479 -0.9 249.0556 C16H9O3- 1 249.0557 -0.39 250.0263 C15H6O4- 1 250.0272 -3.51 250.0632 C16H10O3- 1 250.0635 -1.41 250.087 C16H12NO2- 1 250.0874 -1.37 251.0347 C15H7O4- 1 251.035 -1.24 251.0713 C16H11O3- 1 251.0714 -0.15 252.0428 C15H8O4- 1 252.0428 -0.23 252.1028 C16H14NO2- 1 252.103 -0.92 253.0506 C15H9O4- 1 253.0506 -0.09 254.0583 C15H10O4- 1 254.0585 -0.7 255.0301 C14H7O5- 1 255.0299 0.68 255.0663 C15H11O4- 1 255.0663 0.03 256.0378 C14H8O5- 1 256.0377 0.46 257.0459 C14H9O5- 1 257.0455 1.22 257.0826 C15H13O4- 1 257.0819 2.52 258.0535 C14H10O5- 1 258.0534 0.69 259.0617 C14H11O5- 1 259.0612 1.83 261.0557 C17H9O3- 1 261.0557 0.01 262.0638 C17H10O3- 1 262.0635 1.02 263.0711 C17H11O3- 1 263.0714 -0.9 264.0421 C16H8O4- 1 264.0428 -2.75 264.0663 C16H10NO3- 1 264.0666 -1.05 264.0789 C17H12O3- 1 264.0792 -1.15 265.0503 C16H9O4- 1 265.0506 -1.4 265.0871 C17H13O3- 1 265.087 0.31 266.0587 C16H10O4- 1 266.0585 0.95 267.0662 C16H11O4- 1 267.0663 -0.23 268.0384 C15H8O5- 1 268.0377 2.6 268.0614 C15H10NO4- 1 268.0615 -0.6 268.0971 C16H14NO3- 1 268.0979 -3.01 268.1347 C17H18NO2- 1 268.1343 1.59 269.0451 C15H9O5- 1 269.0455 -1.77 269.0816 C16H13O4- 1 269.0819 -1.24 270.0534 C15H10O5- 1 270.0534 -0.01 271.0612 C15H11O5- 1 271.0612 -0.03 271.0971 C16H15O4- 1 271.0976 -1.74 273.0551 C18H9O3- 1 273.0557 -2.34 273.0781 C15H13O5- 1 273.0768 4.77 274.0482 C14H10O6- 1 274.0483 -0.35 274.0629 C18H10O3- 1 274.0635 -2.24 275.0718 C18H11O3- 1 275.0714 1.61 276.0428 C17H8O4- 1 276.0428 -0.1 277.0506 C17H9O4- 1 277.0506 -0.23 278.0584 C17H10O4- 1 278.0585 -0.28 278.0826 C17H12NO3- 1 278.0823 1.13 279.0304 C16H7O5- 1 279.0299 1.77 279.0664 C17H11O4- 1 279.0663 0.56 279.0904 C17H13NO3- 1 279.0901 1.28 280.0377 C16H8O5- 1 280.0377 -0.22 280.0741 C17H12O4- 1 280.0741 0.08 280.098 C17H14NO3- 1 280.0979 0.15 281.0456 C16H9O5- 1 281.0455 0.05 281.0819 C17H13O4- 1 281.0819 0.03 282.0529 C16H10O5- 1 282.0534 -1.74 282.0775 C16H12NO4- 1 282.0772 1.16 283.0609 C16H11O5- 1 283.0612 -1.01 284.1293 C17H18NO3- 1 284.1292 0.4 289.0519 C18H9O4- 2 289.0506 4.49 289.0713 C15H13O6- 1 289.0718 -1.56 290.0593 C18H10O4- 1 290.0585 2.97 291.0664 C18H11O4- 1 291.0663 0.51 292.0374 C17H8O5- 1 292.0377 -0.97 292.0742 C18H12O4- 1 292.0741 0.35 293.0456 C17H9O5- 1 293.0455 0.11 294.0521 C17H10O5- 1 294.0534 -4.16 294.1138 C18H16NO3- 1 294.1136 0.76 295.0611 C17H11O5- 1 295.0612 -0.26 296.0928 C17H14NO4- 1 296.0928 -0.24 297.0773 C17H13O5- 1 297.0768 1.59 303.0296 C18H7O5- 1 303.0299 -0.91 304.0616 C18H10NO4- 1 304.0615 0.13 305.0456 C18H9O5- 1 305.0455 0.11 306.0777 C18H12NO4- 1 306.0772 1.63 306.1125 C19H16NO3- 1 306.1136 -3.58 307.0613 C18H11O5- 1 307.0612 0.43 308.0685 C18H12O5- 1 308.069 -1.69 308.0931 C18H14NO4- 1 308.0928 1.03 309.0409 C17H9O6- 1 309.0405 1.45 311.0564 C17H11O6- 1 311.0561 0.86 312.1243 C18H18NO4- 1 312.1241 0.38 314.1031 C17H16NO5- 1 314.1034 -0.94 316.0611 C19H10NO4- 1 316.0615 -1.33 317.0455 C19H9O5- 1 317.0455 -0.21 318.0774 C19H12NO4- 1 318.0772 0.72 319.0614 C19H11O5- 1 319.0612 0.57 321.041 C18H9O6- 1 321.0405 1.58 326.0797 C18H14O6- 1 326.0796 0.32 333.0414 C19H9O6- 1 333.0405 2.7 335.0565 C19H11O6- 1 335.0561 1.25 374.1243 C19H20NO7- 1 374.1245 -0.6 PK$NUM_PEAK: 367 PK$PEAK: m/z int. rel.int. 55.0189 17300 26 57.0346 1819.6 2 58.0298 1871 2 59.0138 8848.3 13 63.0239 15672.8 23 65.0033 10914.7 16 65.0397 15791.8 24 65.9986 33853.6 51 67.0189 10707 16 67.0514 1483.1 2 68.0143 3002.6 4 68.9982 58594.1 89 69.0346 31317 47 71.014 14932.5 22 72.9932 6796.5 10 73.0295 2917.3 4 78.0349 2092 3 79.0189 16701.8 25 80.0267 8117.7 12 81.0345 25909.6 39 83.0139 98792.2 150 84.009 106417.2 162 85.0295 11269.7 17 86.0247 3768.9 5 87.0087 113074.3 172 90.0347 1974 3 91.0189 54899 83 92.0265 2067.6 3 93.0345 42852.5 65 94.0299 1623.7 2 95.0138 67640.3 103 95.0501 4306.6 6 96.0091 23099.3 35 96.0454 1903.7 2 96.993 108462.5 165 97.0294 67791.1 103 98.0247 1971.7 3 99.0087 32070.5 48 99.0453 3669.9 5 100.0768 15673.3 23 105.0345 4280.3 6 106.0296 2505.3 3 107.0139 28675.2 43 107.0501 7501.5 11 107.0614 2840.3 4 108.0217 64090 97 109.0295 95571.8 145 110.0247 3864 5 110.0608 2674.9 4 111.0088 226315.5 345 112.0765 2996.8 4 117.0346 19848.7 30 119.0138 16109.8 24 119.0502 23088.1 35 121.0295 42308.8 64 121.0533 4289.1 6 122.0248 8408 12 122.0374 3804.2 5 122.061 3533.1 5 123.0088 80862.9 123 123.0325 4192 6 123.0454 12143.6 18 124.0038 3977.5 6 124.0165 61356.6 93 124.0402 6726.8 10 124.988 55232.6 84 125.0244 80171 122 125.072 40340.2 61 126.0196 12855.5 19 126.0322 9913.7 15 126.056 82031.7 125 127.04 3089.9 4 129.0348 2488.1 3 129.0707 2934.5 4 130.0423 2714.3 4 131.0139 2757.2 4 131.0501 7119.4 10 133.017 1643.5 2 133.0294 9991.9 15 134.0247 77862 118 134.0373 19944.9 30 135.0088 71446.5 109 135.0452 654647.3 999 136.0165 10080.2 15 136.0406 2464.1 3 136.0766 8233.5 12 136.988 8974.8 13 137.0243 38703.4 59 137.0483 16157.3 24 137.0608 7708.6 11 138.0195 6991.4 10 138.0323 18042.9 27 138.0563 11463.1 17 139.0037 3114.5 4 139.0149 55169.4 84 140.0353 1803.9 2 140.0717 17887.5 27 141.0193 17038.2 26 141.0669 2184.7 3 142.0145 40845 62 142.9985 121999.6 186 143.0502 8382.3 12 144.0579 20785.9 31 144.0667 2153.3 3 145.0295 50809.9 77 145.0659 10363.2 15 146.0248 2286.3 3 146.0373 13926 21 147.0453 29878 45 148.0043 2064.5 3 148.0167 3848.9 5 148.0405 2183.4 3 149.0117 16254.4 24 149.0243 25535.4 38 149.0481 3913.4 5 149.9958 18190.7 27 150.0196 68856.8 105 151.0037 36577.9 55 151.0275 61587 93 152.0115 8415.7 12 152.0354 8602.2 13 152.0718 15848.8 24 153.0193 15329.9 23 154.0384 10525.6 16 155.0501 6990.5 10 157.0659 39678.2 60 158.0374 20947.9 31 159.0451 109289.3 166 160.0166 3427.5 5 160.0404 6492.2 9 161.0244 271890.4 414 162.0197 51720.1 78 162.0322 26099.4 39 163.0038 34417 52 163.0276 131425.3 200 163.04 124045.6 189 164.0116 132428.4 202 164.0353 24874.2 37 164.0718 11336.6 17 165.0191 6921.1 10 165.0431 13414.6 20 165.0552 3049 4 166.0144 2696.3 4 166.0509 3097.3 4 166.0873 2214.5 3 167.0222 16586.8 25 168.03 18893.3 28 168.0665 18380.4 28 169.0254 16124.8 24 171.0451 52311.1 79 172.053 156301.3 238 173.0242 43213.5 65 173.0607 460320.5 702 174.0322 178239.5 271 175.04 47415.8 72 175.0764 6998.1 10 176.035 3140.7 4 177.0304 52435.8 80 177.0557 9375.6 14 178.0146 46913.1 71 178.0507 3681.5 5 178.9989 7772.8 11 179.0228 2332.1 3 180.0302 11553.4 17 180.0582 7009.1 10 180.0659 3946.3 6 181.0381 26504.3 40 181.0662 15171.6 23 182.082 2598.2 3 183.0447 9541.1 14 183.0814 54721.7 83 184.0534 6917.7 10 185.0241 15016.7 22 185.0608 69982.6 106 186.0323 13256 20 186.0683 17560.7 26 187.04 213901.3 326 187.0765 12036.2 18 188.0478 84116 128 189.0193 29319.9 44 189.0556 79209.1 120 190.0271 2813.2 4 190.0508 3711.5 5 191.0351 24445 37 191.0712 12632.6 19 192.0541 7193.1 10 193.0665 13605.7 20 194.0221 6312 9 195.0415 22135 33 195.0816 27757 42 196.0528 67237.9 102 196.0615 4021.6 6 197.0608 109881.6 167 198.0325 2542.2 3 198.0688 2848.3 4 199.0399 18642.2 28 199.0765 127356.2 194 200.0477 21182.9 32 201.0557 315265.1 481 202.0273 24829 37 202.0634 7120.9 10 203.035 66218.9 101 203.0714 40293.5 61 204.043 2273 3 205.0651 2424.4 3 206.0223 2165.2 3 207.0446 2792.9 4 208.0529 19367.4 29 208.0616 2574.3 3 209.0608 146516.9 223 210.0686 57798.2 88 211.0401 56718.1 86 211.0764 169886.5 259 212.0478 35775 54 212.0847 3157 4 213.0556 35803.2 54 213.0917 3975.2 6 214.027 13036.9 19 214.0636 4093.7 6 214.9984 2350.6 3 215.0352 16445.4 25 215.0712 20187.2 30 216.0308 3183.8 4 216.0426 11416.4 17 217.0137 2189.6 3 217.0506 17141.9 26 217.0656 3294 5 217.0871 1914 2 218.022 16204.9 24 218.0588 3316 5 219.0662 1968.6 3 219.0816 2287.5 3 220.0532 11165.8 17 221.0608 30088.9 45 222.0684 16170.8 24 223.0399 11932.3 18 223.0764 80949.5 123 224.0478 82768.6 126 224.0718 8049.7 12 225.0558 166279.4 253 225.0921 52488.7 80 226.0639 12288.1 18 226.0872 1798.5 2 227.035 46586.1 71 227.0714 82543.4 125 228.0429 16172.3 24 229.05 21982.3 33 229.0872 10340.2 15 230.0224 14487.2 22 230.0584 11901.4 18 231.0301 22959.3 35 231.0663 7674.5 11 232.0528 2524.9 3 233.0607 27120.3 41 234.0678 2659 4 235.0401 154983.5 236 235.0764 31535.1 48 236.0481 10484.9 16 236.0721 3578.1 5 236.0837 3748.3 5 237.0556 55928.3 85 237.0923 10940.6 16 238.0266 3997.7 6 238.0634 44891.9 68 238.0873 10841.1 16 239.0351 19736.1 30 239.0713 134278.8 204 240.0429 25860.8 39 241.0506 24467.7 37 241.087 9595.3 14 242.0583 4025.1 6 243.0661 72147.6 110 245.0455 30425.5 46 245.0606 14188.8 21 246.0689 7585.3 11 247.0761 10054.8 15 248.0477 29323.6 44 249.0556 73485.6 112 250.0263 2010.7 3 250.0632 18171.5 27 250.087 3983.5 6 251.0347 17306 26 251.0713 39381 60 252.0428 91449.7 139 252.1028 26828.8 40 253.0506 541839.2 826 254.0583 49017.7 74 255.0301 30541.2 46 255.0663 64196.8 97 256.0378 61050.1 93 257.0459 3755.4 5 257.0826 1972.5 3 258.0535 18002.1 27 259.0617 4218.1 6 261.0557 30337.9 46 262.0638 7760.1 11 263.0711 44466.4 67 264.0421 13089.9 19 264.0663 3244.2 4 264.0789 7650.4 11 265.0503 36803.7 56 265.0871 9504 14 266.0587 23425 35 267.0662 151724.5 231 268.0384 4535.7 6 268.0614 4252 6 268.0971 6929.9 10 268.1347 2261.4 3 269.0451 2749.1 4 269.0816 12640.4 19 270.0534 19865.8 30 271.0612 74420.7 113 271.0971 3730.5 5 273.0551 4090.6 6 273.0781 3907 5 274.0482 21853 33 274.0629 4091.3 6 275.0718 6447.7 9 276.0428 14028.4 21 277.0506 38103.6 58 278.0584 2665.3 4 278.0826 6712.4 10 279.0304 3152.4 4 279.0664 24270.6 37 279.0904 2807.9 4 280.0377 3635.4 5 280.0741 2990.4 4 280.098 4251.3 6 281.0456 3524.9 5 281.0819 8760.5 13 282.0529 3657.2 5 282.0775 4152.2 6 283.0609 9253.3 14 284.1293 6849.6 10 289.0519 20792.3 31 289.0713 23580.4 35 290.0593 9046.9 13 291.0664 31747.9 48 292.0374 19232.7 29 292.0742 3175.6 4 293.0456 28475 43 294.0521 5969.3 9 294.1138 4286.1 6 295.0611 11303.1 17 296.0928 9987.5 15 297.0773 2564.5 3 303.0296 7617.7 11 304.0616 8772.3 13 305.0456 7218.6 11 306.0777 4115 6 306.1125 2390.4 3 307.0613 14552.1 22 308.0685 2103.2 3 308.0931 2377 3 309.0409 2499.8 3 311.0564 6900.3 10 312.1243 28764.1 43 314.1031 3382.4 5 316.0611 3234.1 4 317.0455 9503.1 14 318.0774 7678.4 11 319.0614 3400.7 5 321.041 3883.8 5 326.0797 2290.2 3 333.0414 3461.5 5 335.0565 3752.2 5 374.1243 3621.2 5 //