ACCESSION: MSBNK-Athens_Univ-AU102904
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1029
CH$NAME: Enrofloxacin
CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H22FN3O3
CH$EXACT_MASS: 359.1645198
CH$SMILES: CCN1CCN(CC1)c2cc3c(cc2F)c(=O)c(cn3C4CC4)C(=O)O
CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)
CH$LINK: CAS
93106-60-6
CH$LINK: CHEBI
35720
CH$LINK: PUBCHEM
CID:71188
CH$LINK: INCHIKEY
SPFYMRJSYKOXGV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
64326
CH$LINK: COMPTOX
DTXSID1045619
AC$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 40 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$CHROMATOGRAPHY: RETENTION_TIME 5.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 360.1716
MS$FOCUSED_ION: PRECURSOR_M/Z 360.1718
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-08fr-0096000000-feb7821fd491a2011266
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
136.0548 C8H7FN+ 5 136.0557 -6.32
176.0726 C7H11FNO3+ 3 176.0717 5.03
178.0293 C12H4NO+ 3 178.0287 2.94
179.0377 C9H6FNO2+ 3 179.0377 0.19
185.0721 C8H10FN2O2+ 4 185.0721 0.36
189.0463 C10H6FN2O+ 4 189.0459 2.26
189.0834 C11H10FN2+ 5 189.0823 6.18
191.0607 C13H7N2+ 3 191.0604 1.93
192.0459 C10H7FNO2+ 4 192.0455 1.8
193.0392 C12H5N2O+ 4 193.0396 -2.33
199.048 C11H7N2O2+ 7 199.0502 -11.08
202.0669 C12H9FNO+ 7 202.0663 3.35
203.0614 C11H8FN2O+ 4 203.0615 -0.78
204.0457 C11H7FNO2+ 4 204.0455 0.9
204.0692 C11H9FN2O+ 4 204.0693 -0.62
205.041 C10H6FN2O2+ 4 205.0408 1.13
205.0748 C14H9N2+ 3 205.076 -5.82
216.0697 C12H9FN2O+ 6 216.0693 1.52
217.0412 C11H6FN2O2+ 4 217.0408 2.15
217.0781 C12H10FN2O+ 6 217.0772 4.15
217.1155 C13H14FN2+ 7 217.1136 8.99
218.0477 C14H6N2O+ 5 218.0475 1.3
219.0567 C11H8FN2O2+ 4 219.0564 1.35
220.0641 C11H9FN2O2+ 5 220.0643 -0.58
221.0713 C14H9N2O+ 5 221.0709 1.83
229.0768 C13H10FN2O+ 6 229.0772 -1.64
230.0499 C12H7FN2O2+ 4 230.0486 5.54
231.0557 C15H7N2O+ 5 231.0553 1.94
231.0914 C16H11N2+ 4 231.0917 -1.32
233.0701 C15H9N2O+ 5 233.0709 -3.54
234.0834 C17H11F+ 6 234.0839 -2.24
235.0511 C11H8FN2O3+ 6 235.0513 -1.2
243.0564 C13H8FN2O2+ 5 243.0564 -0.3
243.0918 C17H11N2+ 5 243.0917 0.61
244.0643 C13H9FN2O2+ 5 244.0643 0.15
245.0725 C13H10FN2O2+ 5 245.0721 1.79
245.1085 C14H14FN2O+ 6 245.1085 0.22
246.113 C13[13]CH14FN2O+ 1 246.1124 2.43
247.0869 C16H11N2O+ 5 247.0866 1.12
254.0548 C13H8N3O3+ 6 254.056 -4.82
255.0566 C14H8FN2O2+ 5 255.0564 0.63
256.062 C17H8N2O+ 7 256.0631 -4.24
257.1101 C15H14FN2O+ 7 257.1085 6.22
258.067 C13H9FN3O2+ 6 258.0673 -1.39
261.1036 C14H14FN2O2+ 5 261.1034 0.67
262.1065 C16[13]CH13N2O+ 1 262.1061 1.53
271.0874 C15H12FN2O2+ 4 271.0877 -1.1
285.129 C18H18FO2+ 6 285.1285 1.52
286.0984 C15H13FN3O2+ 5 286.0986 -0.85
287.1019 C17[13]CH12N3O+ 1 287.1014 1.81
300.1155 C18H17FO3+ 4 300.1156 -0.53
301.0878 C15H12FN3O3+ 5 301.0857 6.84
301.1231 C18H18FO3+ 4 301.1234 -1.15
304.1075 C18H14N3O2+ 4 304.1081 -1.8
314.1364 C19H19FO3+ 3 314.1313 16.29
314.1657 C18H21FN3O+ 3 314.1663 -1.97
316.1513 C19H21FO3+ 3 316.1469 13.79
316.1829 C18H23FN3O+ 2 316.182 3.04
318.1627 C19H23FO3+ 4 318.1626 0.42
340.1462 C19H19FN3O2+ 1 340.1456 1.81
341.1511 C19H20FN3O2+ 1 341.1534 -6.88
342.1617 C19H21FN3O2+ 1 342.1612 1.46
343.1649 C18[13]CH21FN3O2+ 1 343.1651 -0.82
344.1425 C18H19FN3O3+ 2 344.1405 5.68
358.1563 C19H21FN3O3+ 1 358.1561 0.47
359.1606 C18[13]CH21FN3O3+ 1 359.16 1.57
360.1719 C19H23FN3O3+ 1 360.1718 0.16
361.1766 C18[13]CH23FN3O3+ 1 361.1757 2.59
362.1527 C18H21FN3O4+ 4 362.1511 4.46
363.1494 C17H20FN4O4+ 2 363.1463 8.59
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
136.0548 436 20
176.0726 432 20
178.0293 372 17
179.0377 400 19
185.0721 328 15
189.0463 660 31
189.0834 560 26
191.0607 396 18
192.0459 372 17
193.0392 428 20
199.048 400 19
202.0669 328 15
203.0614 1884 89
204.0457 480 22
204.0692 2280 108
205.041 1372 65
205.0748 1208 57
216.0697 440 21
217.0412 616 29
217.0781 500 23
217.1155 320 15
218.0477 948 45
219.0567 1876 89
220.0641 404 19
221.0713 2220 105
229.0768 620 29
230.0499 468 22
231.0557 308 14
231.0914 1228 58
233.0701 700 33
234.0834 320 15
235.0511 328 15
243.0564 788 37
243.0918 360 17
244.0643 364 17
245.0725 616 29
245.1085 8944 426
246.113 1468 70
247.0869 744 35
254.0548 312 14
255.0566 3824 182
256.062 916 43
257.1101 356 16
258.067 680 32
261.1036 20928 999
262.1065 1548 73
271.0874 308 14
285.129 412 19
286.0984 9024 430
287.1019 1456 69
300.1155 972 46
301.0878 472 22
301.1231 748 35
304.1075 320 15
314.1364 308 14
314.1657 760 36
316.1513 524 25
316.1829 1480 70
318.1627 1488 71
340.1462 4248 202
341.1511 1212 57
342.1617 4932 235
343.1649 604 28
344.1425 620 29
358.1563 13748 656
359.1606 3840 183
360.1719 12704 606
361.1766 1884 89
362.1527 1284 61
363.1494 404 19
//
