MassBank Record: EQ323905

Home Search Record Index Data Privacy Imprint


Levofloxacin; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: EQ323905
RECORD_TITLE: Levofloxacin; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3239

CH$NAME: Levofloxacin CH$NAME: (3S)-9-Fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H20FN3O4 CH$EXACT_MASS: 361.14378 CH$SMILES: C[C@H]1COc2c3n1cc(c(=O)c3cc(c2N4CCN(CC4)C)F)C(=O)O CH$IUPAC: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1 CH$LINK: CAS 100986-85-4 CH$LINK: HMDB HMDB01929 CH$LINK: KEGG D08120 CH$LINK: PUBCHEM CID:149096 CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-JTQLQIEISA-N CH$LINK: CHEMSPIDER 131410 CH$LINK: COMPTOX DTXSID0041060
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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$FOCUSED_ION: BASE_PEAK 362.1511 MS$FOCUSED_ION: PRECURSOR_M/Z 362.1511 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline 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: splash10-0axr-1980000000-e31472e2487627c51cea PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 1.15 58.0652 C3H8N+ 1 58.0651 0.59 67.0416 C4H5N+ 1 67.0417 -0.46 67.0542 C5H7+ 2 67.0542 -0.84 69.0698 C5H9+ 2 69.0699 -0.68 70.0651 C4H8N+ 1 70.0651 -0.65 71.0729 C4H9N+ 1 71.073 -0.85 72.0807 C4H10N+ 1 72.0808 -0.91 82.0651 C5H8N+ 1 82.0651 -0.8 83.0604 C4H7N2+ 1 83.0604 0.31 83.0729 C5H9N+ 1 83.073 -0.13 84.0807 C5H10N+ 1 84.0808 -0.31 85.0885 C5H11N+ 1 85.0886 -0.6 97.076 C5H9N2+ 1 97.076 -0.15 102.0336 C7H4N+ 1 102.0338 -1.82 104.0495 C7H6N+ 1 104.0495 -0.15 115.0542 C9H7+ 2 115.0542 -0.14 116.0494 C8H6N+ 1 116.0495 -0.82 120.0442 C7H6NO+ 1 120.0444 -1.42 122.04 C7H5FN+ 1 122.0401 -0.52 123.0352 C6H4FN2+ 1 123.0353 -0.51 123.0477 C7H6FN+ 1 123.0479 -1.45 128.0495 C9H6N+ 1 128.0495 0.11 129.0448 C8H5N2+ 1 129.0447 0.58 130.0285 C8H4NO+ 1 130.0287 -1.62 130.0652 C9H8N+ 1 130.0651 0.42 132.0443 C8H6NO+ 1 132.0444 -0.83 133.0448 C9H6F+ 1 133.0448 0.26 134.0599 C8H8NO+ 1 134.06 -1.34 136.0556 C8H7FN+ 1 136.0557 -0.69 137.0506 C7H6FN2+ 1 137.051 -2.28 138.0347 C7H5FNO+ 1 138.035 -1.87 142.0653 C10H8N+ 1 142.0651 1.09 143.0604 C9H7N2+ 1 143.0604 0.39 143.0729 C10H9N+ 1 143.073 -0.56 144.0444 C9H6NO+ 1 144.0444 -0.07 144.0807 C10H10N+ 1 144.0808 -0.32 145.0395 C8H5N2O+ 1 145.0396 -1.17 145.0759 C9H9N2+ 1 145.076 -0.79 146.06 C9H8NO+ 1 146.06 -0.34 148.0391 C8H6NO2+ 1 148.0393 -1.72 148.0557 C9H7FN+ 1 148.0557 -0.23 149.0508 C8H6FN2+ 1 149.051 -1.03 150.0349 C8H5FNO+ 1 150.035 -0.46 151.0427 C8H6FNO+ 1 151.0428 -0.62 152.0379 C7H5FN2O+ 1 152.038 -0.67 152.0505 C8H7FNO+ 1 152.0506 -0.52 154.0652 C11H8N+ 1 154.0651 0.81 155.0601 C10H7N2+ 1 155.0604 -1.71 156.0682 C10H8N2+ 1 156.0682 0.07 157.0395 C9H5N2O+ 1 157.0396 -0.57 157.076 C10H9N2+ 1 157.076 -0.41 158.0235 C9H4NO2+ 1 158.0237 -0.92 158.0599 C10H8NO+ 1 158.06 -0.63 159.0551 C9H7N2O+ 1 159.0553 -1 160.0392 C9H6NO2+ 1 160.0393 -0.97 160.0555 C10H7FN+ 1 160.0557 -1.09 161.0506 C9H6FN2+ 1 161.051 -2.07 162.0348 C9H5FNO+ 1 162.035 -0.92 162.0584 C9H7FN2+ 1 162.0588 -2.08 162.0712 C10H9FN+ 1 162.0714 -0.95 163.0298 C8H4FN2O+ 2 163.0302 -2.44 163.0426 C9H6FNO+ 1 163.0428 -1.49 163.0664 C9H8FN2+ 1 163.0666 -1.24 164.0505 C9H7FNO+ 1 164.0506 -0.97 165.0218 C8H4FNO2+ 1 165.0221 -1.68 165.0457 C8H6FN2O+ 1 165.0459 -0.77 166.03 C8H5FNO2+ 1 166.0299 0.76 168.0456 C8H7FNO2+ 1 168.0455 0.22 168.0806 C12H10N+ 1 168.0808 -0.75 170.06 C11H8NO+ 1 170.06 -0.24 171.0551 C10H7N2O+ 1 171.0553 -1.28 172.0629 C10H8N2O+ 1 172.0631 -1.19 172.0756 C11H10NO+ 1 172.0757 -0.64 173.0708 C10H9N2O+ 1 173.0709 -1.04 174.071 C11H9FN+ 1 174.0714 -2.26 175.0301 C9H4FN2O+ 1 175.0302 -0.56 175.0427 C10H6FNO+ 1 175.0428 -0.71 175.0501 C9H7N2O2+ 1 175.0502 -0.48 175.0663 C10H8FN2+ 1 175.0666 -1.79 176.0343 C9H6NO3+ 1 176.0342 0.51 176.0505 C10H7FNO+ 1 176.0506 -0.84 176.0743 C10H9FN2+ 1 176.0744 -1.01 177.0462 C9H6FN2O+ 1 177.0459 1.93 177.0582 C10H8FNO+ 1 177.0584 -1.43 178.0297 C9H5FNO2+ 1 178.0299 -1.25 178.0535 C9H7FN2O+ 1 178.0537 -1.31 179.0375 C9H6FNO2+ 1 179.0377 -1.22 179.0612 C9H8FN2O+ 2 179.0615 -1.83 180.0453 C9H7FNO2+ 1 180.0455 -1.29 184.0629 C11H8N2O+ 1 184.0631 -0.95 185.0345 C10H5N2O2+ 1 185.0346 -0.4 185.047 C11H7NO2+ 1 185.0471 -0.76 185.0708 C11H9N2O+ 1 185.0709 -0.75 186.0908 C12H12NO+ 1 186.0913 -2.8 187.0668 C11H8FN2+ 1 187.0666 0.89 188.0504 C11H7FNO+ 1 188.0506 -0.95 189.0458 C10H6FN2O+ 1 189.0459 -0.46 190.03 C10H5FNO2+ 1 190.0299 0.67 190.0536 C10H7FN2O+ 1 190.0537 -0.28 190.0661 C11H9FNO+ 1 190.0663 -0.78 191.0376 C10H6FNO2+ 1 191.0377 -0.67 191.0613 C10H8FN2O+ 2 191.0615 -1.14 191.074 C11H10FNO+ 1 191.0741 -0.28 192.0453 C10H7FNO2+ 2 192.0455 -1.11 193.0169 C9H4FNO3+ 1 193.017 -0.48 193.0405 C9H6FN2O2+ 2 193.0408 -1.41 194.0245 C9H5FNO3+ 2 194.0248 -1.48 194.0483 C9H7FN2O2+ 2 194.0486 -1.69 194.0608 C10H9FNO2+ 2 194.0612 -1.97 195.0561 C9H8FN2O2+ 2 195.0564 -1.75 196.0405 C9H7FNO3+ 1 196.0404 0.52 196.0758 C13H10NO+ 1 196.0757 0.36 197.0708 C12H9N2O+ 1 197.0709 -0.86 198.0785 C12H10N2O+ 1 198.0788 -1.49 199.0499 C11H7N2O2+ 1 199.0502 -1.48 200.0578 C11H8N2O2+ 1 200.058 -1.14 201.0577 C15H7N+ 2 201.0573 2.14 201.0655 C11H9N2O2+ 1 201.0659 -1.81 202.0661 C12H9FNO+ 2 202.0663 -0.78 203.0245 C10H4FN2O2+ 2 203.0251 -3.21 203.0374 C11H6FNO2+ 2 203.0377 -1.62 203.0611 C11H8FN2O+ 2 203.0615 -1.81 204.0332 C10H5FN2O2+ 1 204.033 1.14 204.0454 C11H7FNO2+ 1 204.0455 -0.51 204.0691 C11H9FN2O+ 2 204.0693 -1.04 204.0819 C12H11FNO+ 1 204.0819 -0.09 205.0406 C10H6FN2O2+ 2 205.0408 -0.64 205.077 C11H10FN2O+ 2 205.0772 -0.62 206.0486 C10H7FN2O2+ 1 206.0486 -0.23 206.0609 C11H9FNO2+ 2 206.0612 -1.37 207.0562 C10H8FN2O2+ 2 207.0564 -1.12 211.05 C12H7N2O2+ 1 211.0502 -1.16 213.0659 C12H9N2O2+ 1 213.0659 -0.02 214.0868 C13H12NO2+ 2 214.0863 2.5 215.0614 C12H8FN2O+ 2 215.0615 -0.55 216.0456 C12H7FNO2+ 1 216.0455 0.12 216.0694 C12H9FN2O+ 1 216.0693 0.5 217.0407 C11H6FN2O2+ 1 217.0408 -0.19 217.077 C12H10FN2O+ 2 217.0772 -0.59 218.0485 C11H7FN2O2+ 2 218.0486 -0.35 218.0611 C12H9FNO2+ 2 218.0612 -0.43 218.0849 C12H11FN2O+ 2 218.085 -0.52 219.0563 C11H8FN2O2+ 2 219.0564 -0.74 219.0683 C15H9NO+ 2 219.0679 1.76 220.064 C11H9FN2O2+ 2 220.0643 -1.35 220.0765 C12H11FNO2+ 2 220.0768 -1.61 221.0719 C11H10FN2O2+ 2 221.0721 -0.87 223.0864 C14H11N2O+ 1 223.0866 -0.8 225.066 C13H9N2O2+ 2 225.0659 0.47 226.0737 C13H10N2O2+ 2 226.0737 0.27 227.0812 C13H11N2O2+ 1 227.0815 -1.21 228.0683 C16H8N2+ 2 228.0682 0.57 229.0768 C13H10FN2O+ 2 229.0772 -1.78 231.0191 C11H4FN2O3+ 2 231.02 -3.97 231.0562 C12H8FN2O2+ 2 231.0564 -0.83 231.0929 C13H12FN2O+ 1 231.0928 0.18 232.0638 C12H9FN2O2+ 2 232.0643 -1.93 232.0768 C13H11FNO2+ 2 232.0768 -0.1 233.0718 C12H10FN2O2+ 2 233.0721 -1.3 233.0845 C16H11NO+ 2 233.0835 4.14 233.1087 C13H14FN2O+ 1 233.1085 0.87 234.0798 C12H11FN2O2+ 2 234.0799 -0.63 234.0909 C16H12NO+ 1 234.0913 -2.01 235.0871 C12H12FN2O2+ 2 235.0877 -2.82 240.0766 C13H10N3O2+ 1 240.0768 -0.68 241.0969 C14H13N2O2+ 1 241.0972 -1.18 243.093 C14H12FN2O+ 1 243.0928 0.71 244.0768 C14H11FNO2+ 2 244.0768 -0.01 245.0718 C13H10FN2O2+ 2 245.0721 -1.11 246.0795 C13H11FN2O2+ 2 246.0799 -1.57 247.0875 C13H12FN2O2+ 2 247.0877 -0.86 249.0301 C11H6FN2O4+ 2 249.0306 -1.85 253.0968 C15H13N2O2+ 1 253.0972 -1.44 253.1205 C15H15N3O+ 1 253.121 -1.79 254.0924 C14H12N3O2+ 2 254.0924 -0.13 255.0997 C14H13N3O2+ 1 255.1002 -2.19 259.0873 C14H12FN2O2+ 2 259.0877 -1.55 261.1031 C14H14FN2O2+ 2 261.1034 -1.2 268.1077 C15H14N3O2+ 1 268.1081 -1.28 273.1038 C15H14FN2O2+ 1 273.1034 1.42 286.0622 C14H9FN3O3+ 3 286.0622 -0.2 286.0832 C14H12N3O4+ 1 286.0822 3.28 286.0984 C15H13FN3O2+ 2 286.0986 -0.74 286.1193 C15H16N3O3+ 3 286.1186 2.49 301.084 C18H11N3O2+ 1 301.0846 -1.79 301.1219 C16H16FN3O2+ 1 301.1221 -0.69 PK$NUM_PEAK: 187 PK$PEAK: m/z int. rel.int. 56.0495 470267.5 22 58.0652 10917852.5 517 67.0416 149070.1 7 67.0542 134936.5 6 69.0698 458082.1 21 70.0651 6244276.3 296 71.0729 76107.8 3 72.0807 3703867.3 175 82.0651 1173507.2 55 83.0604 121743.4 5 83.0729 75031.9 3 84.0807 668054.1 31 85.0885 110427.7 5 97.076 160582.6 7 102.0336 278553.7 13 104.0495 697072.7 33 115.0542 273128.3 12 116.0494 404512.4 19 120.0442 146267 6 122.04 6577977 311 123.0352 131057.7 6 123.0477 355559 16 128.0495 147438.5 6 129.0448 386066.6 18 130.0285 420112.2 19 130.0652 451660.6 21 132.0443 1025102.4 48 133.0448 160476.9 7 134.0599 286355.7 13 136.0556 474320.7 22 137.0506 266242.4 12 138.0347 499723.2 23 142.0653 80900.8 3 143.0604 487763.6 23 143.0729 99352.4 4 144.0444 130016.5 6 144.0807 279331.4 13 145.0395 413185 19 145.0759 156208.1 7 146.06 920859.2 43 148.0391 721083.2 34 148.0557 1238028.3 58 149.0508 649504.1 30 150.0349 7141081 338 151.0427 2749638.5 130 152.0379 81572.4 3 152.0505 763087.4 36 154.0652 95696.1 4 155.0601 390890.8 18 156.0682 564041.2 26 157.0395 1018751.7 48 157.076 494508.5 23 158.0235 2933929.2 139 158.0599 392024 18 159.0551 264895.4 12 160.0392 736026.9 34 160.0555 1964851.3 93 161.0506 301117.8 14 162.0348 442941.4 21 162.0584 338010.1 16 162.0712 388337.9 18 163.0298 421637.4 19 163.0426 436694.4 20 163.0664 364338.7 17 164.0505 1534428 72 165.0218 402825.2 19 165.0457 2971250.6 140 166.03 623984.8 29 168.0456 146144.8 6 168.0806 80482.8 3 170.06 373905.1 17 171.0551 4457585.7 211 172.0629 494383.9 23 172.0756 117179.6 5 173.0708 674852.4 32 174.071 310099.4 14 175.0301 288352.8 13 175.0427 105783.6 5 175.0501 138871.3 6 175.0663 526535.3 24 176.0343 291555.2 13 176.0505 982314.7 46 176.0743 363560.5 17 177.0462 494269.4 23 177.0582 677060.3 32 178.0297 7656460.5 363 178.0535 619541 29 179.0375 11936778.9 566 179.0612 1686583 79 180.0453 3595284.9 170 184.0629 462820.3 21 185.0345 437650.1 20 185.047 109288.2 5 185.0708 563487 26 186.0908 160491 7 187.0668 296609.7 14 188.0504 4388137.8 208 189.0458 698846.5 33 190.03 118956.5 5 190.0536 874810.3 41 190.0661 593218.2 28 191.0376 1169220.6 55 191.0613 1100731.2 52 191.074 131884.3 6 192.0453 4823961.1 228 193.0169 524047.3 24 193.0405 7959753.3 377 194.0245 5117869.6 242 194.0483 6361729.9 301 194.0608 3343939.8 158 195.0561 1676918.2 79 196.0405 276335.3 13 196.0758 105434.3 5 197.0708 398288.3 18 198.0785 378713.6 17 199.0499 4106101 194 200.0578 1253195.4 59 201.0577 429772.6 20 201.0655 1511327.3 71 202.0661 928911.3 44 203.0245 533370.6 25 203.0374 1117638.2 53 203.0611 3931191.4 186 204.0332 564416.4 26 204.0454 4085721.5 193 204.0691 449944.4 21 204.0819 288322.1 13 205.0406 20033445.6 950 205.077 5822082.2 276 206.0486 1525137.6 72 206.0609 665301.1 31 207.0562 2012714.4 95 211.05 271316 12 213.0659 355371.6 16 214.0868 79178.4 3 215.0614 636226 30 216.0456 292140.3 13 216.0694 353593.2 16 217.0407 1719625.8 81 217.077 452640.4 21 218.0485 1592578.5 75 218.0611 1113590.7 52 218.0849 127497.4 6 219.0563 16550500.7 784 219.0683 973769 46 220.064 1726393 81 220.0765 406964.1 19 221.0719 21064176.1 999 223.0864 103443.8 4 225.066 117879.9 5 226.0737 274506.9 13 227.0812 93907.8 4 228.0683 100356.1 4 229.0768 256896.7 12 231.0191 142779.8 6 231.0562 2803041.6 132 231.0929 285032.5 13 232.0638 661011.1 31 232.0768 504622.4 23 233.0718 1223792.8 58 233.0845 665572.8 31 233.1087 90110.8 4 234.0798 909325.3 43 234.0909 187193.5 8 235.0871 139286.9 6 240.0766 241680.8 11 241.0969 835935.1 39 243.093 140219.7 6 244.0768 295005.1 13 245.0718 2485542.4 117 246.0795 330077 15 247.0875 2146266.9 101 249.0301 109730.9 5 253.0968 181412.6 8 253.1205 821658.4 38 254.0924 140013.1 6 255.0997 131170.4 6 259.0873 132320.3 6 261.1031 12761393.3 605 268.1077 159608.9 7 273.1038 249725.9 11 286.0622 160093.3 7 286.0832 109188.4 5 286.0984 550417.8 26 286.1193 66309.5 3 301.084 236946.6 11 301.1219 786736.3 37 //