ACCESSION: MSBNK-Eawag-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
//