ACCESSION: MSBNK-Eawag-EQ307303
RECORD_TITLE: Ofloxacin; LC-ESI-QFT; MS2; CE: 45; 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 3073
CH$NAME: Ofloxacin
CH$NAME: DL-8280
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H20FN3O4
CH$EXACT_MASS: 361.14378
CH$SMILES: Fc4cc1c2N(/C=C(\C1=O)C(=O)O)C(COc2c4N3CCN(C)CC3)C
CH$IUPAC: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
CH$LINK: CAS
82419-36-1
CH$LINK: CHEBI
7731
CH$LINK: KEGG
C07321
CH$LINK: PUBCHEM
CID:3288597
CH$LINK: INCHIKEY
GSDSWSVVBLHKDQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4422
CH$LINK: COMPTOX
DTXSID3041085
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 4.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 362.151
MS$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-1093000000-8403d1bb463eb3fb6e3e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.97
58.0651 C3H8N+ 1 58.0651 0.25
70.0651 C4H8N+ 1 70.0651 -0.94
72.0807 C4H10N+ 1 72.0808 -1.05
82.0651 C5H8N+ 1 82.0651 -0.31
84.0807 C5H10N+ 1 84.0808 -0.54
85.0884 C5H11N+ 1 85.0886 -2.24
99.0917 C5H11N2+ 1 99.0917 0.36
171.0552 C10H7N2O+ 1 171.0553 -0.76
178.0297 C9H5FNO2+ 1 178.0299 -0.8
179.0376 C9H6FNO2+ 1 179.0377 -0.66
180.0454 C9H7FNO2+ 1 180.0455 -0.91
192.0456 C10H7FNO2+ 1 192.0455 0.45
193.0407 C9H6FN2O2+ 1 193.0408 -0.32
194.0247 C9H5FNO3+ 1 194.0248 -0.35
194.0612 C10H9FNO2+ 1 194.0612 -0.02
199.0499 C11H7N2O2+ 1 199.0502 -1.63
200.058 C11H8N2O2+ 1 200.058 -0.14
202.0662 C12H9FNO+ 1 202.0663 -0.44
203.0613 C11H8FN2O+ 2 203.0615 -0.92
204.0453 C11H7FNO2+ 2 204.0455 -1.09
205.0407 C10H6FN2O2+ 1 205.0408 -0.21
205.0771 C11H10FN2O+ 1 205.0772 -0.48
213.0654 C12H9N2O2+ 1 213.0659 -2.27
217.0407 C11H6FN2O2+ 2 217.0408 -0.42
218.0481 C11H7FN2O2+ 2 218.0486 -2.33
218.0613 C12H9FNO2+ 1 218.0612 0.54
219.0565 C11H8FN2O2+ 1 219.0564 0.13
219.0683 C15H9NO+ 2 219.0679 1.94
220.0643 C11H9FN2O2+ 1 220.0643 0.24
220.0769 C12H11FNO2+ 1 220.0768 0.08
221.072 C11H10FN2O2+ 2 221.0721 -0.33
231.0563 C12H8FN2O2+ 2 231.0564 -0.74
231.0932 C13H12FN2O+ 1 231.0928 1.57
232.0768 C13H11FNO2+ 2 232.0768 -0.01
233.0721 C12H10FN2O2+ 1 233.0721 0.21
233.0845 C16H11NO+ 2 233.0835 4.35
234.0924 C13H13FNO2+ 2 234.0925 -0.53
235.0874 C12H12FN2O2+ 2 235.0877 -1.5
241.097 C14H13N2O2+ 1 241.0972 -0.72
243.0932 C14H12FN2O+ 1 243.0928 1.37
244.077 C14H11FNO2+ 1 244.0768 0.81
245.0717 C13H10FN2O2+ 2 245.0721 -1.52
247.0877 C13H12FN2O2+ 2 247.0877 -0.01
253.1211 C15H15N3O+ 3 253.121 0.62
255.1 C14H13N3O2+ 1 255.1002 -0.82
255.1132 C15H15N2O2+ 2 255.1128 1.43
256.1082 C14H14N3O2+ 3 256.1081 0.38
259.0885 C14H12FN2O2+ 1 259.0877 2.92
261.1033 C14H14FN2O2+ 2 261.1034 -0.35
268.1078 C15H14N3O2+ 1 268.1081 -0.87
268.1444 C16H18N3O+ 2 268.1444 -0.22
269.1162 C15H15N3O2+ 3 269.1159 1.08
270.1235 C15H16N3O2+ 1 270.1237 -0.9
273.1033 C15H14FN2O2+ 2 273.1034 -0.41
275.1189 C15H16FN2O2+ 2 275.119 -0.48
286.1187 C15H16N3O3+ 3 286.1186 0.39
296.1028 C16H14N3O3+ 2 296.103 -0.74
296.1388 C17H18N3O2+ 1 296.1394 -2
298.1547 C17H20N3O2+ 1 298.155 -1.18
301.0855 C15H12FN3O3+ 2 301.0857 -0.83
301.1219 C16H16FN3O2+ 1 301.1221 -0.69
314.1139 C16H16N3O4+ 1 314.1135 1.14
314.1503 C17H20N3O3+ 2 314.1499 1.28
316.1091 C16H15FN3O3+ 2 316.1092 -0.4
316.1456 C17H19FN3O2+ 1 316.1456 0.06
318.1611 C17H21FN3O2+ 1 318.1612 -0.41
324.135 C15H19FN3O4+ 2 324.1354 -1.14
342.1451 C18H20N3O4+ 1 342.1448 0.9
344.1399 C18H19FN3O3+ 1 344.1405 -1.59
362.1509 C18H21FN3O4+ 1 362.1511 -0.44
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
56.0495 135822.7 1
58.0651 6269353 61
70.0651 4706688.3 46
72.0807 1706533 16
82.0651 561584.1 5
84.0807 1807433.7 17
85.0884 569518.8 5
99.0917 366362.4 3
171.0552 107494.7 1
178.0297 231808.8 2
179.0376 499850 4
180.0454 110225.8 1
192.0456 259344.3 2
193.0407 597582.7 5
194.0247 366844.1 3
194.0612 114485.8 1
199.0499 664942.5 6
200.058 105187 1
202.0662 407271.5 3
203.0613 185241.9 1
204.0453 203619.3 1
205.0407 1576545.2 15
205.0771 1590756.7 15
213.0654 111548.9 1
217.0407 444383.1 4
218.0481 103621 1
218.0613 279572.8 2
219.0565 3864192.8 37
219.0683 332097.2 3
220.0643 598107.7 5
220.0769 334996 3
221.072 5755979 56
231.0563 106889.2 1
231.0932 381415.2 3
232.0768 186343.2 1
233.0721 3218699.4 31
233.0845 683306.1 6
234.0924 303104.4 2
235.0874 348754 3
241.097 1570207.7 15
243.0932 102477.7 1
244.077 311846 3
245.0717 800026 7
247.0877 3138953.2 30
253.1211 112969.8 1
255.1 607537.9 5
255.1132 396089.6 3
256.1082 238892.8 2
259.0885 365580.9 3
261.1033 101815906.4 999
268.1078 306043.9 3
268.1444 334060.8 3
269.1162 398846.3 3
270.1235 1618892.9 15
273.1033 1883472.6 18
275.1189 569489.4 5
286.1187 369914.2 3
296.1028 301872.5 2
296.1388 422363.5 4
298.1547 1189145.5 11
301.0855 732730.5 7
301.1219 1968191.4 19
314.1139 204573.5 2
314.1503 364662.3 3
316.1091 1153342 11
316.1456 5203435.7 51
318.1611 25468800 249
324.135 376939.5 3
342.1451 221026.7 2
344.1399 1007279.4 9
362.1509 10009893.2 98
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