MassBank Record: EQ323906

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Levofloxacin; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: EQ323906
RECORD_TITLE: Levofloxacin; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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: splash10-0adl-1930000000-3cd445f16118ecf3f610 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0496 C3H6N+ 1 56.0495 2.58 58.0652 C3H8N+ 1 58.0651 0.94 70.0651 C4H8N+ 1 70.0651 -0.37 72.0807 C4H10N+ 1 72.0808 -1.19 82.0652 C5H8N+ 1 82.0651 0.91 102.034 C7H4N+ 1 102.0338 1.22 104.0494 C7H6N+ 1 104.0495 -0.63 115.0541 C9H7+ 2 115.0542 -0.84 116.0495 C8H6N+ 1 116.0495 0.04 120.0446 C7H6NO+ 1 120.0444 1.5 122.04 C7H5FN+ 1 122.0401 -0.2 123.0355 C6H4FN2+ 1 123.0353 1.6 123.0478 C7H6FN+ 1 123.0479 -0.88 128.0498 C9H6N+ 1 128.0495 2.46 129.0449 C8H5N2+ 1 129.0447 1.2 130.0289 C8H4NO+ 1 130.0287 1.08 130.0652 C9H8N+ 1 130.0651 0.57 132.0446 C8H6NO+ 1 132.0444 1.44 133.0449 C9H6F+ 1 133.0448 0.49 134.0599 C8H8NO+ 1 134.06 -0.97 136.0557 C8H7FN+ 1 136.0557 -0.18 137.0507 C7H6FN2+ 1 137.051 -1.77 138.035 C7H5FNO+ 1 138.035 0.37 142.0654 C10H8N+ 1 142.0651 1.93 143.0606 C9H7N2+ 1 143.0604 1.85 144.0446 C9H6NO+ 1 144.0444 1.66 145.0395 C8H5N2O+ 1 145.0396 -0.89 146.0599 C9H8NO+ 1 146.06 -0.76 148.0557 C9H7FN+ 1 148.0557 0.24 149.0512 C8H6FN2+ 1 149.051 1.46 150.035 C8H5FNO+ 1 150.035 0.48 151.0428 C8H6FNO+ 1 151.0428 -0.22 152.038 C7H5FN2O+ 1 152.038 -0.41 152.0507 C8H7FNO+ 1 152.0506 0.47 155.0604 C10H7N2+ 1 155.0604 0.1 156.0682 C10H8N2+ 1 156.0682 0 157.0396 C9H5N2O+ 1 157.0396 -0.44 157.0761 C10H9N2+ 1 157.076 0.16 158.0236 C9H4NO2+ 1 158.0237 -0.28 160.039 C9H6NO2+ 1 160.0393 -1.65 160.0558 C10H7FN+ 1 160.0557 0.35 161.0511 C9H6FN2+ 1 161.051 1.1 162.0348 C9H5FNO+ 1 162.035 -1.1 162.0585 C9H7FN2+ 1 162.0588 -1.47 163.0303 C8H4FN2O+ 1 163.0302 0.32 163.0428 C9H6FNO+ 1 163.0428 0.16 163.0663 C9H8FN2+ 1 163.0666 -1.92 164.0507 C9H7FNO+ 1 164.0506 0.68 165.0458 C8H6FN2O+ 1 165.0459 -0.29 166.0301 C8H5FNO2+ 1 166.0299 1.55 168.0452 C8H7FNO2+ 2 168.0455 -2.16 171.0551 C10H7N2O+ 1 171.0553 -1.11 172.0633 C10H8N2O+ 1 172.0631 0.9 175.0301 C9H4FN2O+ 1 175.0302 -0.67 176.0505 C10H7FNO+ 1 176.0506 -0.45 177.0461 C9H6FN2O+ 1 177.0459 1.26 178.0298 C9H5FNO2+ 1 178.0299 -0.47 178.0537 C9H7FN2O+ 1 178.0537 0.21 179.0376 C9H6FNO2+ 1 179.0377 -0.83 179.0614 C9H8FN2O+ 1 179.0615 -0.77 180.0451 C9H7FNO2+ 2 180.0455 -2.63 184.0634 C11H8N2O+ 2 184.0631 1.77 185.0346 C10H5N2O2+ 1 185.0346 0.41 187.0667 C11H8FN2+ 1 187.0666 0.41 188.0504 C11H7FNO+ 2 188.0506 -1.22 189.0458 C10H6FN2O+ 1 189.0459 -0.36 190.0538 C10H7FN2O+ 1 190.0537 0.72 191.038 C10H6FNO2+ 1 191.0377 1.69 191.0616 C10H8FN2O+ 1 191.0615 0.48 192.0457 C10H7FNO2+ 1 192.0455 0.76 193.0406 C9H6FN2O2+ 2 193.0408 -1.15 194.0248 C9H5FNO3+ 1 194.0248 -0.09 194.0485 C9H7FN2O2+ 1 194.0486 -0.6 194.0611 C10H9FNO2+ 1 194.0612 -0.63 195.0562 C9H8FN2O2+ 2 195.0564 -1.04 199.0499 C11H7N2O2+ 1 199.0502 -1.28 200.0579 C11H8N2O2+ 1 200.058 -0.54 201.0578 C15H7N+ 2 201.0573 2.38 203.0251 C10H4FN2O2+ 1 203.0251 -0.21 203.0375 C11H6FNO2+ 2 203.0377 -0.83 203.061 C11H8FN2O+ 2 203.0615 -2.65 204.0331 C10H5FN2O2+ 1 204.033 0.65 204.0455 C11H7FNO2+ 1 204.0455 -0.11 205.0408 C10H6FN2O2+ 1 205.0408 -0.11 205.0768 C11H10FN2O+ 2 205.0772 -1.89 206.0487 C10H7FN2O2+ 1 206.0486 0.64 207.0562 C10H8FN2O2+ 2 207.0564 -1.27 217.0406 C11H6FN2O2+ 2 217.0408 -0.61 218.049 C11H7FN2O2+ 1 218.0486 1.71 219.0563 C11H8FN2O2+ 2 219.0564 -0.42 221.0719 C11H10FN2O2+ 2 221.0721 -0.91 229.0773 C13H10FN2O+ 1 229.0772 0.53 231.0562 C12H8FN2O2+ 2 231.0564 -0.96 245.0729 C13H10FN2O2+ 1 245.0721 3.17 261.1031 C14H14FN2O2+ 2 261.1034 -0.97 PK$NUM_PEAK: 95 PK$PEAK: m/z int. rel.int. 56.0496 70675 29 58.0652 1347114.5 568 70.0651 881536.1 371 72.0807 489402.9 206 82.0652 109514.4 46 102.034 121586.8 51 104.0494 362935 153 115.0541 82697.1 34 116.0495 217682 91 120.0446 102991.2 43 122.04 2155231.5 909 123.0355 76336.4 32 123.0478 225324.8 95 128.0498 76392.9 32 129.0449 227848.3 96 130.0289 115531.9 48 130.0652 96355.9 40 132.0446 128121 54 133.0449 78136.5 32 134.0599 53405.2 22 136.0557 210892.4 88 137.0507 80240.5 33 138.035 306972.4 129 142.0654 68370.2 28 143.0606 209167.5 88 144.0446 70188.3 29 145.0395 80891 34 146.0599 211698.5 89 148.0557 325095.4 137 149.0512 125718.1 53 150.035 1712711 722 151.0428 914322.8 385 152.038 66767.4 28 152.0507 94158.6 39 155.0604 94655.5 39 156.0682 84748.4 35 157.0396 450339.9 190 157.0761 61223.1 25 158.0236 638873.4 269 160.039 66184.6 27 160.0558 615306.1 259 161.0511 104667.7 44 162.0348 96486.9 40 162.0585 103615.1 43 163.0303 104317.6 44 163.0428 109870.6 46 163.0663 57639 24 164.0507 201390.7 84 165.0458 710698.9 299 166.0301 109848.2 46 168.0452 61262 25 171.0551 525812.9 221 172.0633 72562.4 30 175.0301 57008 24 176.0505 118755.1 50 177.0461 87191.7 36 178.0298 965295.3 407 178.0537 97304.3 41 179.0376 1568814.3 661 179.0614 325324.6 137 180.0451 512395 216 184.0634 75426.7 31 185.0346 122779.2 51 187.0667 58005.9 24 188.0504 637923.8 269 189.0458 127646.8 53 190.0538 203664.9 85 191.038 251816.7 106 191.0616 82112.3 34 192.0457 635962.9 268 193.0406 997903 421 194.0248 299901.5 126 194.0485 1298620 547 194.0611 234409.9 98 195.0562 71948.9 30 199.0499 125855.2 53 200.0579 104831.8 44 201.0578 75324.3 31 203.0251 74417.5 31 203.0375 239785 101 203.061 566559.6 239 204.0331 83670.3 35 204.0455 645432.8 272 205.0408 2367835.7 999 205.0768 237694.4 100 206.0487 105825.3 44 207.0562 99840.6 42 217.0406 60120.8 25 218.049 121844.3 51 219.0563 1068222.5 450 221.0719 926747.7 390 229.0773 58643.5 24 231.0562 381032.3 160 245.0729 82854.7 34 261.1031 228076.9 96 //