MassBank Record: EQ323904

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Levofloxacin; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: EQ323904
RECORD_TITLE: Levofloxacin; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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$FOCUSED_ION: BASE_PEAK 362.1511 MS$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: splash10-03di-1290000000-3ff2c315dfac97ded8c5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0496 C3H6N+ 1 56.0495 1.68 58.0652 C3H8N+ 1 58.0651 0.59 67.0543 C5H7+ 2 67.0542 0.5 69.0699 C5H9+ 2 69.0699 -0.24 70.0651 C4H8N+ 1 70.0651 -0.65 71.073 C4H9N+ 1 71.073 0.41 72.0807 C4H10N+ 1 72.0808 -0.77 82.0651 C5H8N+ 1 82.0651 -0.68 83.0603 C4H7N2+ 1 83.0604 -0.9 84.0808 C5H10N+ 1 84.0808 -0.07 85.0886 C5H11N+ 1 85.0886 0.23 97.076 C5H9N2+ 1 97.076 -0.05 104.0494 C7H6N+ 1 104.0495 -0.73 122.04 C7H5FN+ 1 122.0401 -0.69 132.0444 C8H6NO+ 1 132.0444 0 144.0807 C10H10N+ 1 144.0808 -0.53 146.0596 C9H8NO+ 1 146.06 -2.74 148.0393 C8H6NO2+ 1 148.0393 -0.37 148.0556 C9H7FN+ 1 148.0557 -0.63 149.051 C8H6FN2+ 1 149.051 -0.02 150.0349 C8H5FNO+ 1 150.035 -0.19 151.0426 C8H6FNO+ 1 151.0428 -1.02 152.0505 C8H7FNO+ 1 152.0506 -0.45 156.068 C10H8N2+ 1 156.0682 -1.47 157.0395 C9H5N2O+ 1 157.0396 -1.08 157.076 C10H9N2+ 1 157.076 0.1 158.0237 C9H4NO2+ 1 158.0237 0.03 160.0396 C9H6NO2+ 1 160.0393 1.72 160.0556 C10H7FN+ 1 160.0557 -0.9 162.0712 C10H9FN+ 1 162.0714 -0.89 163.0426 C9H6FNO+ 1 163.0428 -1.37 164.0504 C9H7FNO+ 1 164.0506 -1.09 165.0456 C8H6FN2O+ 1 165.0459 -1.44 170.0603 C11H8NO+ 1 170.06 1.41 171.0551 C10H7N2O+ 1 171.0553 -1.11 173.0707 C10H9N2O+ 1 173.0709 -1.15 174.0711 C11H9FN+ 1 174.0714 -1.52 175.0497 C9H7N2O2+ 1 175.0502 -2.94 175.0666 C10H8FN2+ 1 175.0666 0.21 176.0341 C9H6NO3+ 1 176.0342 -0.62 176.0504 C10H7FNO+ 2 176.0506 -1.53 176.074 C10H9FN2+ 1 176.0744 -2.15 177.0459 C9H6FN2O+ 1 177.0459 0.18 177.0581 C10H8FNO+ 2 177.0584 -1.88 178.0297 C9H5FNO2+ 1 178.0299 -1.08 179.0375 C9H6FNO2+ 1 179.0377 -1.22 179.0612 C9H8FN2O+ 2 179.0615 -1.55 180.0453 C9H7FNO2+ 1 180.0455 -1.29 184.0631 C11H8N2O+ 1 184.0631 -0.02 185.0338 C10H5N2O2+ 1 185.0346 -4.29 185.0709 C11H9N2O+ 1 185.0709 -0.37 187.0667 C11H8FN2+ 1 187.0666 0.63 188.0506 C11H7FNO+ 1 188.0506 -0.31 189.0459 C10H6FN2O+ 1 189.0459 0.38 190.0294 C10H5FNO2+ 2 190.0299 -2.28 190.0536 C10H7FN2O+ 1 190.0537 -0.28 190.0662 C11H9FNO+ 1 190.0663 -0.36 191.0375 C10H6FNO2+ 2 191.0377 -1.09 191.0615 C10H8FN2O+ 1 191.0615 -0.3 192.0453 C10H7FNO2+ 2 192.0455 -1.06 193.0165 C9H4FNO3+ 2 193.017 -2.45 193.0405 C9H6FN2O2+ 2 193.0408 -1.25 194.0245 C9H5FNO3+ 2 194.0248 -1.33 194.0483 C9H7FN2O2+ 2 194.0486 -1.32 194.0609 C10H9FNO2+ 2 194.0612 -1.67 195.0561 C9H8FN2O2+ 2 195.0564 -1.81 196.0402 C9H7FNO3+ 2 196.0404 -1.31 197.0711 C12H9N2O+ 1 197.0709 0.56 198.0551 C12H8NO2+ 1 198.055 0.63 198.0783 C12H10N2O+ 1 198.0788 -2.24 199.0498 C11H7N2O2+ 1 199.0502 -1.93 200.0576 C11H8N2O2+ 1 200.058 -1.94 201.0576 C15H7N+ 2 201.0573 1.49 201.0655 C11H9N2O2+ 1 201.0659 -1.86 202.0659 C12H9FNO+ 2 202.0663 -2.07 203.0376 C11H6FNO2+ 2 203.0377 -0.63 203.061 C11H8FN2O+ 2 203.0615 -2.4 204.0455 C11H7FNO2+ 1 204.0455 -0.31 204.0694 C11H9FN2O+ 1 204.0693 0.43 204.0819 C12H11FNO+ 1 204.0819 0.06 205.0407 C10H6FN2O2+ 1 205.0408 -0.55 205.077 C11H10FN2O+ 2 205.0772 -0.67 206.0485 C10H7FN2O2+ 2 206.0486 -0.57 206.0611 C11H9FNO2+ 1 206.0612 -0.45 207.0567 C10H8FN2O2+ 1 207.0564 1.2 211.0499 C12H7N2O2+ 1 211.0502 -1.53 211.0863 C13H11N2O+ 1 211.0866 -1.61 213.0658 C12H9N2O2+ 1 213.0659 -0.25 213.1019 C13H13N2O+ 1 213.1022 -1.45 214.0533 C12H7FN2O+ 2 214.0537 -1.88 214.0854 C13H12NO2+ 1 214.0863 -3.99 215.0615 C12H8FN2O+ 1 215.0615 0.06 216.0454 C12H7FNO2+ 2 216.0455 -0.62 216.0699 C12H9FN2O+ 1 216.0693 2.39 216.0816 C13H11FNO+ 2 216.0819 -1.29 217.0405 C11H6FN2O2+ 2 217.0408 -1.44 217.0769 C12H10FN2O+ 2 217.0772 -1.42 218.0486 C11H7FN2O2+ 1 218.0486 -0.22 218.0611 C12H9FNO2+ 2 218.0612 -0.29 218.0855 C12H11FN2O+ 1 218.085 2.23 219.0563 C11H8FN2O2+ 2 219.0564 -0.51 219.0683 C15H9NO+ 2 219.0679 1.98 220.064 C11H9FN2O2+ 2 220.0643 -1.21 220.0765 C12H11FNO2+ 2 220.0768 -1.51 221.0719 C11H10FN2O2+ 2 221.0721 -0.96 223.0858 C14H11N2O+ 1 223.0866 -3.54 224.0705 C14H10NO2+ 1 224.0706 -0.65 225.0647 C13H9N2O2+ 1 225.0659 -4.99 226.0734 C13H10N2O2+ 1 226.0737 -1.06 226.0978 C13H12N3O+ 3 226.0975 1.33 227.0811 C13H11N2O2+ 1 227.0815 -1.82 228.0686 C16H8N2+ 2 228.0682 1.62 229.0769 C13H10FN2O+ 2 229.0772 -1.21 231.0207 C11H4FN2O3+ 1 231.02 3.04 231.0562 C12H8FN2O2+ 2 231.0564 -0.96 231.0925 C13H12FN2O+ 2 231.0928 -1.59 232.0641 C12H9FN2O2+ 2 232.0643 -0.68 232.0768 C13H11FNO2+ 2 232.0768 -0.36 233.0718 C12H10FN2O2+ 2 233.0721 -1.12 233.0844 C16H11NO+ 2 233.0835 3.92 233.1084 C13H14FN2O+ 2 233.1085 -0.2 234.0797 C12H11FN2O2+ 2 234.0799 -0.67 234.0923 C16H12NO+ 2 234.0913 3.89 235.0874 C12H12FN2O2+ 2 235.0877 -1.58 240.0768 C13H10N3O2+ 2 240.0768 0.03 241.0967 C14H13N2O2+ 1 241.0972 -1.68 243.0928 C14H12FN2O+ 2 243.0928 -0.07 244.0766 C14H11FNO2+ 2 244.0768 -1.12 245.0718 C13H10FN2O2+ 2 245.0721 -1.31 246.0795 C13H11FN2O2+ 2 246.0799 -1.65 247.0874 C13H12FN2O2+ 2 247.0877 -1.14 253.097 C15H13N2O2+ 1 253.0972 -0.77 253.1204 C15H15N3O+ 1 253.121 -2.27 254.0923 C14H12N3O2+ 1 254.0924 -0.6 255.1001 C14H13N3O2+ 1 255.1002 -0.58 255.1126 C15H15N2O2+ 1 255.1128 -0.68 256.1081 C14H14N3O2+ 2 256.1081 0.18 261.1031 C14H14FN2O2+ 2 261.1034 -1.23 268.1078 C15H14N3O2+ 1 268.1081 -0.76 268.1439 C16H18N3O+ 1 268.1444 -2.01 269.1154 C15H15N3O2+ 1 269.1159 -1.81 270.1234 C15H16N3O2+ 1 270.1237 -1.16 273.0895 C17H11N3O+ 2 273.0897 -0.71 273.103 C15H14FN2O2+ 2 273.1034 -1.4 275.1184 C18H15N2O+ 2 275.1179 1.78 286.0622 C14H9FN3O3+ 3 286.0622 -0.02 286.0819 C14H12N3O4+ 1 286.0822 -1.06 286.0975 C15H13FN3O2+ 2 286.0986 -3.99 286.1177 C15H16N3O3+ 1 286.1186 -3.07 296.1024 C16H14N3O3+ 1 296.103 -1.78 296.1396 C17H18N3O2+ 2 296.1394 0.73 298.1551 C17H20N3O2+ 2 298.155 0.42 301.0856 C18H11N3O2+ 3 301.0846 3.43 301.1219 C16H16FN3O2+ 1 301.1221 -0.82 305.0931 C15H14FN2O4+ 2 305.0932 -0.4 313.0812 C11H12FN5O5+ 3 313.0817 -1.72 314.1135 C16H16N3O4+ 1 314.1135 -0.2 314.1502 C17H20N3O3+ 2 314.1499 0.93 316.1089 C16H15FN3O3+ 1 316.1092 -1.09 316.1454 C17H19FN3O2+ 1 316.1456 -0.73 318.1608 C17H21FN3O2+ 1 318.1612 -1.32 344.1401 C18H19FN3O3+ 1 344.1405 -1.24 362.1511 C18H21FN3O4+ 1 362.1511 0.11 PK$NUM_PEAK: 163 PK$PEAK: m/z int. rel.int. 56.0496 355163.2 4 58.0652 12035445.3 147 67.0543 292368.1 3 69.0699 523971.4 6 70.0651 8671522.3 105 71.073 128097.9 1 72.0807 4342865.9 53 82.0651 1173371 14 83.0603 133093.5 1 84.0808 1796106.2 21 85.0886 823631.2 10 97.076 127731.3 1 104.0494 121840.8 1 122.04 1258579.5 15 132.0444 148573 1 144.0807 125396.8 1 146.0596 146745.1 1 148.0393 192182.9 2 148.0556 318016.4 3 149.051 300418.9 3 150.0349 1745950.1 21 151.0426 331245.4 4 152.0505 149755.7 1 156.068 85056.2 1 157.0395 275032.2 3 157.076 92671.5 1 158.0237 1187307.5 14 160.0396 158461 1 160.0556 447740.8 5 162.0712 88274.3 1 163.0426 335650.9 4 164.0504 631674.4 7 165.0456 568960.3 6 170.0603 99143.8 1 171.0551 1740193.4 21 173.0707 302133 3 174.0711 256957.7 3 175.0497 111749.4 1 175.0666 278116.2 3 176.0341 323057.4 3 176.0504 337064.5 4 176.074 137751.7 1 177.0459 123809.9 1 177.0581 154695.1 1 178.0297 4402016.7 53 179.0375 5465123.7 66 179.0612 406670.5 4 180.0453 2123028.1 25 184.0631 331155 4 185.0338 89311.7 1 185.0709 290660.5 3 187.0667 88263.1 1 188.0506 1555610.8 19 189.0459 302000.9 3 190.0294 110474.6 1 190.0536 121531.6 1 190.0662 369234.5 4 191.0375 810593.6 9 191.0615 1036165.1 12 192.0453 3069145.4 37 193.0165 465148.2 5 193.0405 5289682.5 64 194.0245 4487441.3 54 194.0483 2090692.8 25 194.0609 2624530.4 32 195.0561 838818.8 10 196.0402 97187.4 1 197.0711 151965.1 1 198.0551 90131.2 1 198.0783 268766.1 3 199.0498 4391215.8 53 200.0576 1113527.5 13 201.0576 325917.6 3 201.0655 1385936.1 16 202.0659 2023598.8 24 203.0376 632108.7 7 203.061 1901216.4 23 204.0455 2649735.2 32 204.0694 511869.7 6 204.0819 138022.1 1 205.0407 14326993.1 175 205.077 8387620.8 102 206.0485 689448.3 8 206.0611 490770.5 5 207.0567 715326.2 8 211.0499 82309.7 1 211.0863 89254.3 1 213.0658 508312.9 6 213.1019 131427.6 1 214.0533 138598.3 1 214.0854 102847.6 1 215.0615 616788.6 7 216.0454 276205.5 3 216.0699 142280.9 1 216.0816 157295.9 1 217.0405 1252288 15 217.0769 436859.8 5 218.0486 1367589.3 16 218.0611 1114525.5 13 218.0855 111785.1 1 219.0563 22231404.1 271 219.0683 1600309.2 19 220.064 2911862.2 35 220.0765 1032359.5 12 221.0719 30691880.5 374 223.0858 248539.3 3 224.0705 136973.6 1 225.0647 97960.3 1 226.0734 350555.1 4 226.0978 156021.8 1 227.0811 146111.5 1 228.0686 110028.7 1 229.0769 119613.6 1 231.0207 91866.6 1 231.0562 1476749.2 18 231.0925 340397.2 4 232.0641 691383 8 232.0768 629848.7 7 233.0718 3830152.1 46 233.0844 1218728.3 14 233.1084 292035.7 3 234.0797 945194.9 11 234.0923 723109.4 8 235.0874 413026.2 5 240.0768 275310.1 3 241.0967 2538905.4 31 243.0928 647140.5 7 244.0766 960915.2 11 245.0718 3064868.3 37 246.0795 587373.8 7 247.0874 5687464.3 69 253.097 144391.6 1 253.1204 706359.5 8 254.0923 328267.6 4 255.1001 1180761.7 14 255.1126 217194.5 2 256.1081 136541.6 1 261.1031 81782999.5 999 268.1078 578593.5 7 268.1439 457065.7 5 269.1154 295456.8 3 270.1234 806610.4 9 273.0895 157954.6 1 273.103 1750370.7 21 275.1184 662418.4 8 286.0622 103386.7 1 286.0819 364672.4 4 286.0975 145658.6 1 286.1177 504523.4 6 296.1024 119153.8 1 296.1396 185120.2 2 298.1551 274439.5 3 301.0856 1141186.8 13 301.1219 3288586.3 40 305.0931 272366.8 3 313.0812 105432.1 1 314.1135 319067.6 3 314.1502 138695.9 1 316.1089 440283.9 5 316.1454 646173 7 318.1608 1456156.4 17 344.1401 90787.6 1 362.1511 1138738.6 13 //