ACCESSION: MSBNK-Athens_Univ-AU102805
RECORD_TITLE: Difloxacin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.21
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1028
CH$NAME: Difloxacin
CH$NAME: 6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CH$NAME: 6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H19F2N3O3
CH$EXACT_MASS: 399.1394479
CH$SMILES: CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F
CH$IUPAC: InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)
CH$LINK: CAS
98106-17-3
CH$LINK: CHEBI
4537
CH$LINK: CHEMSPIDER
50725
CH$LINK: COMPTOX
DTXSID5048348
CH$LINK: INCHIKEY
NOCJXYPHIIZEHN-UHFFFAOYSA-N
CH$LINK: KEGG
C11234
CH$LINK: PUBCHEM
CID:56206
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.649 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 400.1498
MS$FOCUSED_ION: PRECURSOR_M/Z 400.1467
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0zfs-0196200000-7e5e7b2e464e8cee97c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
144.0826 C4H12F2NO2+ 3 144.0831 -3.37
185.1084 C9H14FN2O+ 4 185.1085 -0.33
186.1122 C9H16NO3+ 4 186.1125 -1.69
191.1002 C8H13F2N2O+ 2 191.099 5.9
196.0996 C13H12N2+ 4 196.0995 0.58
201.0507 C13H7F2+ 6 201.051 -1.8
203.0645 C8H9F2N2O2+ 5 203.0627 8.93
209.0638 C14H8FN+ 6 209.0635 1.1
222.0747 C12H10F2NO+ 4 222.0725 10.08
223.0742 C13H9N3O+ 6 223.074 0.96
225.0858 C11H11F2N2O+ 5 225.0834 10.72
227.0563 C13H9NO3+ 5 227.0577 -5.97
228.0632 C14H8F2N+ 6 228.0619 5.34
229.0715 C14H9F2N+ 6 229.0698 7.63
230.0751 C11H12F2O3+ 7 230.0749 0.79
236.0572 C14H8N2O2+ 6 236.058 -3.38
236.0747 C15H9FN2+ 4 236.0744 1.17
236.0872 C16H11FN+ 7 236.087 0.94
237.0816 C15H10FN2+ 4 237.0823 -2.76
238.064 C18H8N+ 7 238.0651 -4.57
240.0622 C15H8F2N+ 7 240.0619 0.97
241.0715 C15H9F2N+ 7 241.0698 7.07
242.0785 C15H10F2N+ 8 242.0776 3.64
243.0715 C14H9F2N2+ 5 243.0728 -5.4
248.0754 C13H10F2N2O+ 4 248.0756 -0.72
249.0853 C13H11F2N2O+ 6 249.0834 7.66
250.0877 C13H13FNO3+ 4 250.0874 1.18
251.0983 C16H12FN2+ 4 251.0979 1.7
254.0792 C16H10F2N+ 7 254.0776 6.27
255.0744 C15H9F2N2+ 7 255.0728 6.34
256.0577 C15H8F2NO+ 7 256.0568 3.45
257.0628 C18H8FN+ 7 257.0635 -2.7
257.0928 C14H13N2O3+ 8 257.0921 2.81
261.0869 C16H11N3O+ 7 261.0897 -10.76
262.0903 C17H11FN2+ 4 262.0901 0.98
263.0993 C14H13F2N2O+ 5 263.099 0.9
264.0448 C19H6NO+ 5 264.0444 1.59
264.1041 C14H15FNO3+ 4 264.103 3.9
265.0797 C13H11F2N2O2+ 8 265.0783 5.33
265.1113 C14H16FNO3+ 4 265.1109 1.76
268.0823 C16H10F2N2+ 8 268.0807 6.16
269.09 C16H11F2N2+ 8 269.0885 5.81
270.0978 C16H12F2N2+ 8 270.0963 5.68
271.0833 C16H11F2NO+ 5 271.0803 10.97
271.0958 C14H13N3O3+ 7 271.0951 2.4
277.0751 C20H9N2+ 5 277.076 -3.41
277.1049 C16H15F2O2+ 7 277.1035 5.25
278.0789 C18H10F2N+ 9 278.0776 4.68
278.1109 C16H16F2O2+ 7 278.1113 -1.38
279.0975 C19H13F2+ 8 279.098 -1.77
280.1237 C17H15FN3+ 6 280.1245 -2.64
281.0882 C17H11F2N2+ 6 281.0885 -1.05
282.0594 C16H8F2N2O+ 5 282.0599 -1.7
283.0705 C16H9F2N2O+ 8 283.0677 9.66
283.1025 C14H15F2NO3+ 5 283.1015 3.63
284.0536 C16H8F2NO2+ 6 284.0518 6.35
284.0773 C16H10F2N2O+ 9 284.0756 6.26
285.0871 C18H11N3O+ 7 285.0897 -8.91
290.1115 C17H16F2O2+ 8 290.1113 0.62
291.0804 C17H10FN3O+ 7 291.0802 0.38
291.0943 C15H13F2N2O2+ 8 291.094 1.24
291.1176 C15H15F2N3O+ 6 291.1178 -0.56
292.0858 C20H10N3+ 7 292.0869 -3.74
297.0861 C17H11F2N2O+ 8 297.0834 9.05
298.0896 C20H11FN2+ 4 298.0901 -1.75
299.1004 C17H13F2N2O+ 9 299.099 4.43
300.1041 C16[13]CH13F2N2O+ 1 300.1029 3.74
302.0636 C16H10F2NO3+ 5 302.0623 4.09
304.1286 C18H18F2O2+ 7 304.1269 5.34
305.0771 C20H11F2O+ 7 305.0772 -0.36
305.1037 C19H15NO3+ 7 305.1046 -3.24
305.1341 C21H18FO+ 7 305.1336 1.5
306.0696 C19H11FO3+ 5 306.0687 3.14
306.1054 C20H15FO2+ 8 306.1051 1.06
306.1421 C18H20F2O2+ 7 306.1426 -1.7
307.1075 C18H15N2O3+ 9 307.1077 -0.79
307.1451 C16H20FN2O3+ 6 307.1452 -0.49
311.0706 C21H11O3+ 5 311.0703 1.21
311.0862 C17H11F2N3O+ 5 311.0865 -0.82
312.0658 C20H10NO3+ 6 312.0655 0.83
312.1004 C21H14NO2+ 7 312.1019 -4.9
319.0803 C19H12FN2O2+ 6 319.0877 -23.38
319.0932 C19H12FN2O2+ 6 319.0877 17.18
323.0855 C21H10FN3+ 5 323.0853 0.54
324.0839 C19H12F2NO2+ 5 324.0831 2.64
324.1167 C20H17FO3+ 5 324.1156 3.32
325.0826 C20H11N3O2+ 4 325.0846 -6.1
326.111 C20H16F2O2+ 6 326.1113 -1.01
326.1503 C18H20N3O3+ 5 326.1499 1.24
329.0759 C20H9F2N3+ 4 329.0759 0.1
334.0976 C19H13FN3O2+ 5 334.0986 -3.12
334.139 C19H20F2O3+ 5 334.1375 4.37
335.1079 C21H16FO3+ 4 335.1078 0.22
337.0844 C21H11N3O2+ 4 337.0846 -0.65
338.0804 C20H12F2O3+ 4 338.0749 16.23
338.1478 C20H18F2N3+ 4 338.1463 4.35
339.085 C20H13F2O3+ 3 339.0827 6.73
339.1199 C21H17F2O2+ 4 339.1191 2.24
340.0853 C21H12N2O3+ 5 340.0842 3.1
343.0917 C21H11F2N3+ 4 343.0916 0.38
352.0928 C21H14F2O3+ 2 352.0906 6.44
352.1108 C19H15FN3O3+ 2 352.1092 4.64
353.0955 C19H13F2N3O2+ 2 353.097 -4.21
353.1081 C20H15F2N2O2+ 1 353.1096 -4.35
354.1062 C21H16F2O3+ 2 354.1062 -0.02
354.138 C20H19FN2O3+ 3 354.1374 1.75
362.1324 C18H18F2N3O3+ 2 362.1311 3.67
380.1368 C21H19FN3O3+ 1 380.1405 -9.63
382.1405 C21H18F2N3O2+ 1 382.1362 11.23
383.1442 C21H19F2N3O2+ 1 383.144 0.54
400.1513 C21H20F2N3O3+ 1 400.1467 11.32
401.1536 C20[13]CH20F2N3O3+ 1 401.1506 7.52
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
144.0826 492 56
185.1084 3740 432
186.1122 688 79
191.1002 440 50
196.0996 976 112
201.0507 584 67
203.0645 376 43
209.0638 660 76
222.0747 908 105
223.0742 380 43
225.0858 440 50
227.0563 764 88
228.0632 792 91
229.0715 608 70
230.0751 372 43
236.0572 316 36
236.0747 364 42
236.0872 444 51
237.0816 668 77
238.064 340 39
240.0622 484 56
241.0715 1320 152
242.0785 1392 161
243.0715 300 34
248.0754 428 49
249.0853 1128 130
250.0877 824 95
251.0983 1252 144
254.0792 356 41
255.0744 964 111
256.0577 908 105
257.0628 608 70
257.0928 432 49
261.0869 556 64
262.0903 444 51
263.0993 1828 211
264.0448 344 39
264.1041 968 112
265.0797 352 40
265.1113 692 80
268.0823 380 43
269.09 1416 163
270.0978 1104 127
271.0833 376 43
271.0958 332 38
277.0751 552 63
277.1049 628 72
278.0789 424 49
278.1109 1652 191
279.0975 1112 128
280.1237 616 71
281.0882 492 56
282.0594 580 67
283.0705 612 70
283.1025 692 80
284.0536 424 49
284.0773 448 51
285.0871 952 110
290.1115 804 93
291.0804 840 97
291.0943 816 94
291.1176 1272 147
292.0858 312 36
297.0861 872 100
298.0896 328 37
299.1004 6408 741
300.1041 1412 163
302.0636 728 84
304.1286 320 37
305.0771 672 77
305.1037 324 37
305.1341 988 114
306.0696 524 60
306.1054 1804 208
306.1421 3652 422
307.1075 316 36
307.1451 1344 155
311.0706 436 50
311.0862 1144 132
312.0658 312 36
312.1004 316 36
319.0803 492 56
319.0932 520 60
323.0855 420 48
324.0839 644 74
324.1167 720 83
325.0826 672 77
326.111 388 44
326.1503 680 78
329.0759 1288 149
334.0976 712 82
334.139 756 87
335.1079 308 35
337.0844 372 43
338.0804 368 42
338.1478 720 83
339.085 1356 156
339.1199 324 37
340.0853 432 49
343.0917 876 101
352.0928 544 62
352.1108 392 45
353.0955 316 36
353.1081 352 40
354.1062 896 103
354.138 436 50
362.1324 796 92
380.1368 384 44
382.1405 2076 240
383.1442 416 48
400.1513 8632 999
401.1536 2084 241
//
