ACCESSION: MSBNK-Athens_Univ-AU102905
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; CE: 50 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.0 min
AC$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 360.1723
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: splash10-0cdr-0290000000-0c9063320cd19d05594c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0407 C7H5FN+ 4 122.0401 5.27
135.0469 C8H6FN+ 5 135.0479 -6.93
136.0555 C8H7FN+ 5 136.0557 -1.68
148.057 C9H7FN+ 4 148.0557 8.78
150.0339 C11H4N+ 5 150.0338 0.72
154.066 C8H9FNO+ 5 154.0663 -1.75
156.0679 C10H8N2+ 3 156.0682 -1.71
160.0552 C10H7FN+ 5 160.0557 -3.38
161.0493 C6H8FNO3+ 3 161.0483 6.39
164.0498 C12H6N+ 5 164.0495 1.94
169.075 C11H9N2+ 3 169.076 -6.23
171.0532 C10H7N2O+ 3 171.0553 -12.14
172.0552 C11H7FN+ 5 172.0557 -2.77
174.0715 C11H9FN+ 5 174.0714 0.56
175.0659 C10H8FN2+ 3 175.0666 -4.18
176.0749 C10H9FN2+ 4 176.0744 2.5
178.0291 C12H4NO+ 3 178.0287 1.79
179.0381 C9H6FNO2+ 4 179.0377 2.35
180.0456 C9H7FNO2+ 3 180.0455 0.25
184.0617 C11H8N2O+ 4 184.0631 -7.44
185.0709 C11H9N2O+ 4 185.0709 -0.38
187.069 C11H8FN2+ 6 187.0666 12.86
188.0516 C11H7FNO+ 6 188.0506 5.45
189.0466 C10H6FN2O+ 4 189.0459 3.61
189.0809 C8H12FNO3+ 3 189.0796 6.95
190.0527 C13H6N2+ 3 190.0525 0.71
192.0466 C10H7FNO2+ 4 192.0455 5.71
193.0411 C9H6FN2O2+ 4 193.0408 1.56
199.0507 C11H7N2O2+ 6 199.0502 2.47
199.0656 C12H8FN2+ 3 199.0666 -5.02
200.0538 C12H7FNO+ 6 200.0506 16.04
201.0582 C12H8FNO+ 6 201.0584 -1.29
202.0319 C11H5FNO2+ 5 202.0299 10.12
202.0668 C12H9FNO+ 7 202.0663 2.4
203.0357 C14H5NO+ 4 203.0366 -4.16
203.0613 C11H8FN2O+ 4 203.0615 -1.31
204.0445 C14H6NO+ 4 204.0444 0.78
204.0693 C11H9FN2O+ 4 204.0693 -0.44
205.0414 C10H6FN2O2+ 4 205.0408 2.97
205.0774 C11H10FN2O+ 4 205.0772 1.32
213.0646 C12H9N2O2+ 7 213.0659 -6.07
214.0892 C13H11FN2+ 4 214.0901 -4.12
215.0249 C11H4FN2O2+ 5 215.0251 -1.18
215.0587 C15H7N2+ 4 215.0604 -7.68
216.031 C14H4N2O+ 4 216.0318 -3.83
216.0693 C12H9FN2O+ 5 216.0693 -0.2
217.0405 C11H6FN2O2+ 5 217.0408 -1.47
217.0751 C15H9N2+ 3 217.076 -4.4
218.0495 C11H7FN2O2+ 4 218.0486 3.9
219.056 C11H8FN2O2+ 5 219.0564 -2.13
220.0676 C16H9F+ 5 220.0683 -3.26
221.0726 C11H10FN2O2+ 4 221.0721 2.13
222.0799 C11H11FN2O2+ 5 222.0799 0.08
225.1021 C14H13N2O+ 5 225.1022 -0.72
227.0636 C13H8FN2O+ 6 227.0615 9.34
229.0774 C13H10FN2O+ 6 229.0772 1.11
230.0448 C15H6N2O+ 7 230.0475 -11.79
230.0868 C13H11FN2O+ 6 230.085 7.74
231.0558 C15H7N2O+ 5 231.0553 2.11
231.0928 C13H12FN2O+ 6 231.0928 0.13
233.0729 C12H10FN2O2+ 4 233.0721 3.6
235.0505 C14H7N2O2+ 7 235.0502 1.06
243.0564 C13H8FN2O2+ 5 243.0564 -0.09
243.0928 C14H12FN2O+ 6 243.0928 -0.05
244.0567 C17H7FN+ 7 244.0557 4.27
245.0746 C18H10F+ 5 245.0761 -6.09
245.1086 C14H14FN2O+ 6 245.1085 0.53
246.1128 C14H16NO3+ 6 246.1125 1.41
247.088 C13H12FN2O2+ 5 247.0877 1
253.1235 C14H18FO3+ 7 253.1234 0.23
255.0565 C14H8FN2O2+ 5 255.0564 0.35
256.0601 C16[13]CH7N2O+ 1 256.0592 3.41
257.0696 C17H9N2O+ 8 257.0709 -5.19
258.0687 C15H11FO3+ 7 258.0687 0.23
259.0826 C18H10FN+ 8 259.0792 13.08
261.1033 C14H14FN2O2+ 5 261.1034 -0.23
262.1093 C16[13]CH13N2O+ 1 262.1061 11.86
271.0745 C17H9N3O+ 7 271.074 1.71
273.0687 C17H8FN3+ 7 273.0697 -3.7
286.0989 C15H13FN3O2+ 5 286.0986 1.1
287.1023 C14[13]CH13FN3O2+ 1 287.1025 -0.99
288.1088 C19H13FN2+ 6 288.1057 10.68
300.1137 C16H15FN3O2+ 4 300.1143 -1.9
340.1477 C19H19FN3O2+ 1 340.1456 6.25
342.1612 C19H21FN3O2+ 1 342.1612 -0.02
358.1567 C19H21FN3O3+ 1 358.1561 1.63
359.1606 C19H22FN3O3+ 1 359.164 -9.52
360.1744 C19H23FN3O3+ 1 360.1718 7.14
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
122.0407 436 63
135.0469 512 74
136.0555 568 82
148.057 332 48
150.0339 460 67
154.066 360 52
156.0679 388 56
160.0552 380 55
161.0493 344 50
164.0498 340 49
169.075 304 44
171.0532 400 58
172.0552 476 69
174.0715 428 62
175.0659 460 67
176.0749 1048 152
178.0291 928 135
179.0381 1288 188
180.0456 336 49
184.0617 448 65
185.0709 400 58
187.069 424 61
188.0516 476 69
189.0466 1316 192
189.0809 372 54
190.0527 660 96
192.0466 624 91
193.0411 880 128
199.0507 748 109
199.0656 360 52
200.0538 468 68
201.0582 388 56
202.0319 300 43
202.0668 616 89
203.0357 428 62
203.0613 3104 453
204.0445 600 87
204.0693 2124 310
205.0414 2304 336
205.0774 1744 254
213.0646 324 47
214.0892 384 56
215.0249 1280 186
215.0587 476 69
216.031 428 62
216.0693 780 113
217.0405 2216 323
217.0751 552 80
218.0495 1408 205
219.056 2792 407
220.0676 612 89
221.0726 3692 538
222.0799 496 72
225.1021 324 47
227.0636 416 60
229.0774 964 140
230.0448 336 49
230.0868 764 111
231.0558 640 93
231.0928 940 137
233.0729 500 72
235.0505 612 89
243.0564 2592 378
243.0928 316 46
244.0567 364 53
245.0746 660 96
245.1086 2900 423
246.1128 620 90
247.088 724 105
253.1235 352 51
255.0565 6072 886
256.0601 1376 200
257.0696 484 70
258.0687 1244 181
259.0826 388 56
261.1033 5664 826
262.1093 340 49
271.0745 1048 152
273.0687 344 50
286.0989 6844 999
287.1023 1052 153
288.1088 300 43
300.1137 856 124
340.1477 840 122
342.1612 304 44
358.1567 1924 280
359.1606 788 115
360.1744 1200 175
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