ACCESSION: MSBNK-Eawag-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
//
