ACCESSION: MSBNK-Eawag-EQ366603
RECORD_TITLE: Difloxacin; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3666
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: Q Exactive Plus 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$CHROMATOGRAPHY: RETENTION_TIME 4.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 400.1461
MS$FOCUSED_ION: PRECURSOR_M/Z 400.1467
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
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: splash10-0f6t-1097400000-e4426c10a3fca116fd72
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.44
58.0652 C3H8N+ 1 58.0651 0.76
70.0652 C4H8N+ 1 70.0651 0.49
72.0808 C4H10N+ 1 72.0808 0.34
82.0652 C5H8N+ 1 82.0651 0.54
84.0808 C5H10N+ 1 84.0808 0.65
85.0761 C4H9N2+ 1 85.076 0.77
85.0886 C5H11N+ 1 85.0886 0.46
97.0762 C5H9N2+ 1 97.076 2.22
98.084 C5H10N2+ 1 98.0838 1.43
99.0918 C5H11N2+ 1 99.0917 0.86
136.0557 C8H7FN+ 1 136.0557 0.34
148.0559 C9H7FN+ 1 148.0557 1.59
155.0607 C10H7N2+ 1 155.0604 1.84
165.0826 C9H10FN2+ 2 165.0823 2.22
173.1074 C11H13N2+ 1 173.1073 0.55
185.1075 C12H13N2+ 1 185.1073 0.78
196.0998 C13H12N2+ 2 196.0995 1.58
201.0662 C11H9N2O2+ 2 201.0659 1.62
203.0618 C11H8FN2O+ 2 203.0615 1.39
219.0926 C12H12FN2O+ 2 219.0928 -0.86
221.0724 C8H11F2N2O3+ 2 221.0732 -3.78
225.0827 C14H10FN2+ 2 225.0823 1.85
237.0828 C15H10FN2+ 2 237.0823 2.1
238.0662 C15H9FNO+ 2 238.0663 -0.2
242.078 C15H10F2N+ 1 242.0776 1.93
243.0733 C14H9F2N2+ 1 243.0728 1.72
249.0825 C16H10FN2+ 2 249.0823 1.11
251.0983 C16H12FN2+ 2 251.0979 1.58
256.056 C15H8F2NO+ 2 256.0568 -3.31
257.0648 C15H9F2NO+ 1 257.0647 0.69
257.0893 C15H11F2N2+ 1 257.0885 3.03
258.0728 C15H10F2NO+ 1 258.0725 1.14
263.0983 C17H12FN2+ 2 263.0979 1.43
264.1056 C17H13FN2+ 2 264.1057 -0.33
265.1139 C17H14FN2+ 2 265.1136 1.12
269.089 C16H11F2N2+ 1 269.0885 2
270.073 C16H10F2NO+ 1 270.0725 1.97
270.0967 C16H12F2N2+ 1 270.0963 1.31
271.0805 C16H11F2NO+ 2 271.0803 0.58
272.0887 C16H12F2NO+ 1 272.0881 2.14
273.0835 C15H11F2N2O+ 2 273.0834 0.2
277.101 C17H12FN3+ 3 277.101 -0.1
278.0725 C16H9FN3O+ 5 278.0724 0.19
278.1089 C17H13FN3+ 3 278.1088 0.39
279.0931 C17H12FN2O+ 2 279.0928 0.94
280.1243 C17H15FN3+ 2 280.1245 -0.65
281.0885 C17H11F2N2+ 1 281.0885 -0.04
282.0564 C16H9FNO3+ 1 282.0561 1.07
282.073 C17H10F2NO+ 1 282.0725 1.68
283.0679 C16H9F2N2O+ 2 283.0677 0.69
284.0521 C16H8F2NO2+ 1 284.0518 1.09
284.0761 C16H10F2N2O+ 1 284.0756 1.83
285.0836 C16H11F2N2O+ 2 285.0834 0.82
290.1091 C18H13FN3+ 3 290.1088 0.89
291.0804 C17H10FN3O+ 4 291.0802 0.58
291.0941 C15H13F2N2O2+ 2 291.094 0.41
291.1166 C18H14FN3+ 3 291.1166 -0.09
292.0883 C17H11FN3O+ 4 292.0881 0.63
293.0716 C17H10FN2O2+ 2 293.0721 -1.47
293.0949 C20H11N3+ 2 293.0947 0.55
293.1101 C15H15F2N2O2+ 1 293.1096 1.81
297.0836 C17H11F2N2O+ 2 297.0834 0.59
299.0993 C17H13F2N2O+ 2 299.099 0.82
302.0635 C16H10F2NO3+ 1 302.0623 3.79
304.1247 C19H15FN3+ 3 304.1245 0.88
305.0725 C18H10FN2O2+ 2 305.0721 1.37
305.0946 C21H11N3+ 2 305.0947 -0.39
305.133 C19H16FN3+ 3 305.1323 2.24
306.1039 C18H13FN3O+ 4 306.1037 0.73
306.1402 C19H17FN3+ 3 306.1401 0.42
307.0877 C18H12FN2O2+ 3 307.0877 -0.07
307.111 C18H14FN3O+ 2 307.1115 -1.6
307.1481 C19H18FN3+ 3 307.1479 0.46
308.1197 C18H15FN3O+ 4 308.1194 1.15
311.0853 C20H10FN3+ 2 311.0853 -0.09
311.0995 C18H13F2N2O+ 1 311.099 1.33
313.115 C18H15F2N2O+ 2 313.1147 0.97
317.0727 C16H11F2N2O3+ 2 317.0732 -1.62
318.1042 C19H13FN3O+ 3 318.1037 1.46
318.1386 C20H17FN3+ 2 318.1401 -4.82
319.0747 C21H9N3O+ 2 319.074 2.15
320.1191 C19H15FN3O+ 3 320.1194 -0.71
323.0823 C18H12FN2O3+ 2 323.0826 -1.04
325.0797 C18H11F2N2O2+ 1 325.0783 4.15
325.0973 C18H14FN2O3+ 2 325.0983 -3.07
325.1153 C19H15F2N2O+ 1 325.1147 1.95
326.1101 C18H14F2N3O+ 3 326.1099 0.54
326.146 C19H18F2N3+ 1 326.1463 -0.89
329.0731 C17H11F2N2O3+ 2 329.0732 -0.38
333.1264 C20H16FN3O+ 1 333.1272 -2.29
334.1351 C20H17FN3O+ 2 334.135 0.34
336.1509 C20H19FN3O+ 2 336.1507 0.81
338.1469 C20H18F2N3+ 1 338.1463 1.63
339.0816 C18H11F2N3O2+ 3 339.0814 0.67
339.1177 C19H15F2N3O+ 2 339.1178 -0.18
343.0892 C18H13F2N2O3+ 2 343.0889 0.89
352.089 C19H12F2N3O2+ 2 352.0892 -0.45
352.1096 C19H15FN3O3+ 1 352.1092 1.2
353.0974 C19H13F2N3O2+ 2 353.097 1.15
354.1054 C19H14F2N3O2+ 2 354.1049 1.55
354.1408 C20H18F2N3O+ 1 354.1412 -1.31
356.1571 C20H20F2N3O+ 1 356.1569 0.69
362.1301 C21H17FN3O2+ 2 362.1299 0.41
367.1131 C20H15F2N3O2+ 1 367.1127 1.19
380.1411 C21H19FN3O3+ 1 380.1405 1.51
382.1365 C21H18F2N3O2+ 1 382.1362 0.81
400.147 C21H20F2N3O3+ 1 400.1467 0.81
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
56.0495 390460.4 6
58.0652 8776650 145
70.0652 3405433.2 56
72.0808 1238246.8 20
82.0652 467405.4 7
84.0808 729007.4 12
85.0761 99117.9 1
85.0886 390173.6 6
97.0762 113388.1 1
98.084 122064.9 2
99.0918 88852.5 1
136.0557 86378.7 1
148.0559 90061.7 1
155.0607 113565.9 1
165.0826 140005.9 2
173.1074 86685 1
185.1075 540504.9 8
196.0998 96183.5 1
201.0662 86417.6 1
203.0618 260742.6 4
219.0926 190592.1 3
221.0724 117492.1 1
225.0827 112236.7 1
237.0828 95367.6 1
238.0662 356489.1 5
242.078 215238.8 3
243.0733 233029.5 3
249.0825 80377.8 1
251.0983 221000.7 3
256.056 198072 3
257.0648 294026.9 4
257.0893 142133.5 2
258.0728 760762.1 12
263.0983 405437.4 6
264.1056 170644.5 2
265.1139 165657 2
269.089 129786.7 2
270.073 86107.9 1
270.0967 97666.7 1
271.0805 924617.2 15
272.0887 217455.3 3
273.0835 297627.3 4
277.101 195947.8 3
278.0725 120366.6 1
278.1089 620857 10
279.0931 1931579.9 31
280.1243 253205.5 4
281.0885 1354374.9 22
282.0564 91945.8 1
282.073 177931.9 2
283.0679 787988.8 13
284.0521 138758.8 2
284.0761 232224.7 3
285.0836 5573683 92
290.1091 128975.1 2
291.0804 110118.6 1
291.0941 212146.9 3
291.1166 591131.6 9
292.0883 275577.2 4
293.0716 103376.6 1
293.0949 325853.2 5
293.1101 244775.4 4
297.0836 752632.4 12
299.0993 60438040 999
302.0635 155315.3 2
304.1247 192817.8 3
305.0725 292344 4
305.0946 210292.8 3
305.133 208107.1 3
306.1039 1585155.5 26
306.1402 6284592.5 103
307.0877 78106.1 1
307.111 195488.8 3
307.1481 168649.9 2
308.1197 1040031.2 17
311.0853 143560.4 2
311.0995 2192989 36
313.115 812324.8 13
317.0727 90822.4 1
318.1042 88003.6 1
318.1386 164971.1 2
319.0747 102915.1 1
320.1191 211885.2 3
323.0823 114882.2 1
325.0797 225838.9 3
325.0973 62909.4 1
325.1153 128310.9 2
326.1101 160517.1 2
326.146 260631.8 4
329.0731 110931.9 1
333.1264 223879.6 3
334.0992 1194441.625 19
334.1351 3272666.2 54
336.1509 1555879.8 25
338.1469 221230.9 3
339.0816 1500377.4 24
339.1177 1061420.8 17
343.0892 116805.2 1
352.089 249056.9 4
352.1096 668980.5 11
353.0974 135642.4 2
354.1054 2884614.2 47
354.1408 2068858.9 34
356.1571 7544311.5 124
362.1301 1979667.4 32
367.1131 162009.4 2
380.1411 932385.3 15
382.1365 27667648 457
400.147 41201920 681
//
