ACCESSION: MSBNK-Athens_Univ-AU103305
RECORD_TITLE: Ofloxacin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1033
CH$NAME: Ofloxacin
CH$NAME: 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H20FN3O4
CH$EXACT_MASS: 361.1437843
CH$SMILES: CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
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$LINK: PUBCHEM
CID:4583
CH$LINK: INCHIKEY
GSDSWSVVBLHKDQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4422
CH$LINK: COMPTOX
DTXSID3041085
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 4.167 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$FOCUSED_ION: BASE_PEAK 362.1506
MS$FOCUSED_ION: PRECURSOR_M/Z 362.1511
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-03k9-0390000000-d07863ed2431c011dc30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0389 C7H5FN+ 4 122.0401 -9.1
132.0427 C5H8O4+ 5 132.0417 7.27
137.0487 C4H8FNO3+ 3 137.0483 3.26
143.0601 C9H7N2+ 4 143.0604 -1.94
144.0796 C4H13FO4+ 6 144.0792 2.24
146.0585 C6H10O4+ 5 146.0574 7.91
148.0545 C9H7FN+ 4 148.0557 -8.39
149.0498 C8H6FN2+ 3 149.051 -7.63
150.0336 C11H4N+ 5 150.0338 -1.76
151.0406 C5H8FO4+ 6 151.0401 3.05
152.0476 C5H9FO4+ 6 152.0479 -2.16
155.0593 C4H10FNO4+ 4 155.0588 2.85
156.0676 C10H8N2+ 4 156.0682 -3.94
157.0378 C6H7NO4+ 3 157.037 5.45
157.0741 C4H12FNO4+ 4 157.0745 -2.57
158.0224 C9H4NO2+ 3 158.0237 -8.25
160.0381 C9H6NO2+ 3 160.0393 -7.8
160.0534 C7H9FO3+ 5 160.053 2.56
161.0523 C9H6FN2+ 2 161.051 8.52
162.0576 C9H7FN2+ 3 162.0588 -7.03
162.0705 C10H9FN+ 4 162.0714 -5.03
163.0402 C6H8FO4+ 6 163.0401 0.62
163.0651 C6H10FNO3+ 3 163.0639 6.99
164.0494 C12H6N+ 6 164.0495 -0.7
165.0442 C11H5N2+ 4 165.0447 -3
166.0286 C11H4NO+ 5 166.0287 -0.6
166.0504 C8H8NO3+ 4 166.0499 3.24
169.075 C5H12FNO4+ 4 169.0745 3.3
170.0571 C3H9FN3O4+ 5 170.0572 -0.45
171.0538 C7H9NO4+ 3 171.0526 7.15
172.0581 C7H10NO4+ 2 172.0604 -13.31
172.0725 C3H11FN3O4+ 5 172.0728 -1.85
173.0697 C10H9N2O+ 3 173.0709 -6.9
174.0568 C7H9FNO3+ 3 174.0561 3.85
174.0694 C8H11FO3+ 5 174.0687 4.27
175.065 C7H10FNO3+ 3 175.0639 6.18
176.0344 C9H6NO3+ 4 176.0342 1.27
176.0489 C13H6N+ 6 176.0495 -3.2
176.0724 C7H11FNO3+ 3 176.0717 3.92
177.0466 C9H6FN2O+ 3 177.0459 3.93
177.0556 C7H10FO4+ 6 177.0558 -1.13
178.0288 C12H4NO+ 5 178.0287 0.22
178.0518 C6H9FNO4+ 4 178.051 4.24
179.0363 C12H5NO+ 5 179.0366 -1.22
179.0601 C12H7N2+ 4 179.0604 -1.53
180.0434 C9H7FNO2+ 5 180.0455 -11.7
181.0494 C8[13]CH7FNO2+ 1 181.0494 -0.2
184.0622 C11H8N2O+ 3 184.0631 -5.19
185.0337 C10H5N2O2+ 2 185.0346 -4.74
185.0696 C11H9N2O+ 3 185.0709 -7.21
186.0892 C9H14O4+ 5 186.0887 2.83
188.0492 C14H6N+ 6 188.0495 -1.65
189.0472 C10H6FN2O+ 3 189.0459 7.09
190.0521 C13H6N2+ 4 190.0525 -2.43
190.0646 C14H8N+ 6 190.0651 -2.64
191.0364 C13H5NO+ 5 191.0366 -0.78
191.0605 C13H7N2+ 4 191.0604 0.6
192.0443 C13H6NO+ 5 192.0444 -0.41
193.0163 C12H3NO2+ 4 193.0158 2.55
193.0395 C12H5N2O+ 3 193.0396 -0.64
193.076 C13H9N2+ 4 193.076 -0.28
194.0239 C12H4NO2+ 4 194.0237 1.29
194.0479 C12H6N2O+ 4 194.0475 2.31
195.027 C11[13]CH4NO2+ 1 195.0276 -2.98
195.055 C12H7N2O+ 3 195.0553 -1.3
198.0768 C9H12NO4+ 3 198.0761 3.45
199.0493 C11H7N2O2+ 4 199.0502 -4.46
199.0853 C12H11N2O+ 3 199.0866 -6.47
200.0549 C11H8N2O2+ 3 200.058 -15.57
201.064 C11H9N2O2+ 2 201.0659 -9.43
202.065 C15H8N+ 6 202.0651 -0.48
203.0365 C14H5NO+ 5 203.0366 -0.38
203.0601 C14H7N2+ 4 203.0604 -1.47
204.0433 C14H6NO+ 5 204.0444 -5.16
204.0667 C8H11FNO4+ 4 204.0667 0.1
205.0401 C13H5N2O+ 4 205.0396 2.37
205.0764 C8H12FNO4+ 4 205.0745 9.38
206.0447 C12[13]CH5N2O+ 1 206.0435 5.83
206.0785 C7[13]CH12FNO4+ 1 206.0784 0.5
207.0553 C13H7N2O+ 4 207.0553 -0.04
208.058 C12[13]CH7N2O+ 1 208.0592 -5.59
211.0847 C10H13NO4+ 3 211.0839 3.57
213.0634 C12H9N2O2+ 3 213.0659 -11.41
213.1018 C13H13N2O+ 3 213.1022 -2.03
215.0607 C15H7N2+ 4 215.0604 1.65
216.0452 C12H7FNO2+ 5 216.0455 -1.69
216.068 C15H8N2+ 4 216.0682 -0.97
217.0398 C14H5N2O+ 4 217.0396 0.56
217.075 C9H12FNO4+ 4 217.0745 2.42
218.0483 C11H7FN2O2+ 4 218.0486 -1.56
218.0852 C12H11FN2O+ 4 218.085 1.17
219.0555 C14H7N2O+ 4 219.0553 1.12
220.0609 C13[13]CH7N2O+ 1 220.0592 7.76
221.0712 C14H9N2O+ 4 221.0709 1.27
222.0744 C13[13]CH9N2O+ 1 222.0748 -2.21
223.0802 C12[13]C2H9N2O+ 1 223.0782 8.75
225.0665 C10H10FN2O3+ 5 225.067 -2.1
225.0905 C10H12FN3O2+ 6 225.0908 -1.43
225.0964 C15H12FN+ 5 225.0948 6.83
226.0691 C14H9FNO+ 4 226.0663 12.6
226.0962 C13H12N3O+ 5 226.0975 -5.69
227.0681 C12H9N3O2+ 5 227.0689 -3.58
228.0708 C13H9FN2O+ 4 228.0693 6.23
229.0755 C16H9N2+ 4 229.076 -2.5
231.0189 C14H3N2O2+ 4 231.0189 0.04
231.0553 C15H7N2O+ 4 231.0553 -0.11
231.0908 C10H14FNO4+ 4 231.0901 2.91
232.0648 C12H9FN2O2+ 4 232.0643 2.14
233.0711 C15H9N2O+ 4 233.0709 0.63
233.1041 C13H15NO3+ 4 233.1046 -2.14
234.0808 C12H11FN2O2+ 4 234.0799 3.81
235.0856 C15H11N2O+ 3 235.0866 -4.15
238.0975 C14H12N3O+ 6 238.0975 0.01
240.0761 C13H10N3O2+ 6 240.0768 -2.55
240.1132 C14H14N3O+ 6 240.1131 0.05
241.0962 C14H13N2O2+ 3 241.0972 -3.99
242.0989 C15H13FNO+ 5 242.0976 5.58
243.0925 C14H12FN2O+ 4 243.0928 -1.44
244.0758 C17H10NO+ 5 244.0757 0.65
245.0718 C13H10FN2O2+ 4 245.0721 -1.06
245.1024 C14H15NO3+ 5 245.1046 -9.07
246.0782 C16H10N2O+ 4 246.0788 -2.39
247.0871 C16H11N2O+ 4 247.0866 2.01
248.0893 C15[13]CH11N2O+ 1 248.0905 -4.62
249.0303 C11H6FN2O4+ 5 249.0306 -1.27
253.0845 C14H11N3O2+ 5 253.0846 -0.12
253.1204 C12H17N2O4+ 6 253.1183 8.53
254.0923 C14H12N3O2+ 5 254.0924 -0.25
254.1204 C11[13]CH17N2O4+ 1 254.1222 -7.11
255.1004 C14H13N3O2+ 5 255.1002 0.79
256.1046 C14H14N3O2+ 6 256.1081 -13.47
258.0663 C16H8N3O+ 6 258.0662 0.26
259.0863 C17H11N2O+ 3 259.0866 -1.03
261.1028 C14H15NO4+ 3 261.0996 12.3
262.1059 C13[13]CH15NO4+ 1 262.1035 9.41
263.1082 C12[13]C2H15NO4+ 1 263.1068 5.3
268.0728 C11H11FN3O4+ 4 268.0728 -0.07
268.1077 C17H16O3+ 5 268.1094 -6.16
268.1426 C13H20N2O4+ 6 268.1418 3.05
269.1119 C16[13]CH16O3+ 1 269.1133 -5.23
270.1232 C15H16N3O2+ 5 270.1237 -1.74
272.0442 C16H6N3O2+ 6 272.0455 -4.49
273.1019 C18H13N2O+ 3 273.1022 -1.18
275.1175 C18H15N2O+ 3 275.1179 -1.29
286.0599 C17H8N3O2+ 4 286.0611 -4.23
286.0988 C15H13FN3O2+ 4 286.0986 0.55
286.1162 C15H16N3O3+ 4 286.1186 -8.46
287.0705 C14H10FN3O3+ 3 287.0701 1.48
296.102 C16H14N3O3+ 5 296.103 -3.22
296.1393 C17H18N3O2+ 4 296.1394 -0.11
301.0849 C18H11N3O2+ 3 301.0846 0.97
301.1214 C16H17N2O4+ 3 301.1183 10.29
302.1237 C15[13]CH17N2O4+ 1 302.1222 5
314.1122 C16H16N3O4+ 3 314.1135 -4.14
316.1079 C16H15FN3O3+ 2 316.1092 -3.97
316.1456 C17H19FN3O2+ 2 316.1456 -0.08
318.1612 C17H21FN3O2+ 1 318.1612 -0.23
344.1423 C18H19FN3O3+ 1 344.1405 5.21
362.1519 C18H21FN3O4+ 1 362.1511 2.22
363.1545 C17[13]CH21FN3O4+ 1 363.155 -1.17
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
122.0389 9604 42
132.0427 1632 7
137.0487 1172 5
143.0601 1516 6
144.0796 1392 6
146.0585 1248 5
148.0545 2456 10
149.0498 1716 7
150.0336 15720 69
151.0406 5920 26
152.0476 2040 9
155.0593 1276 5
156.0676 1348 5
157.0378 1828 8
157.0741 1212 5
158.0224 7316 32
160.0381 1472 6
160.0534 5888 26
161.0523 1228 5
162.0576 1492 6
162.0705 1284 5
163.0402 2280 10
163.0651 1440 6
164.0494 4288 19
165.0442 5236 23
166.0286 1160 5
166.0504 1340 5
169.075 1164 5
170.0571 1228 5
171.0538 11056 49
172.0581 2236 9
172.0725 1496 6
173.0697 1580 7
174.0568 1844 8
174.0694 1156 5
175.065 1672 7
176.0344 1688 7
176.0489 2560 11
176.0724 1536 6
177.0466 2048 9
177.0556 2040 9
178.0288 25292 112
178.0518 1964 8
179.0363 40016 178
179.0601 3788 16
180.0434 12980 57
181.0494 1336 5
184.0622 2336 10
185.0337 1448 6
185.0696 3060 13
186.0892 1232 5
188.0492 14372 63
189.0472 3340 14
190.0521 3224 14
190.0646 2952 13
191.0364 3380 15
191.0605 6056 26
192.0443 15424 68
193.0163 2316 10
193.0395 29316 130
193.076 1544 6
194.0239 11968 53
194.0479 16440 73
195.027 1176 5
195.055 6168 27
198.0768 1364 6
199.0493 18940 84
199.0853 1680 7
200.0549 7544 33
201.064 7216 32
202.065 6288 27
203.0365 5008 22
203.0601 11048 49
204.0433 15520 69
204.0667 4428 19
205.0401 66584 296
205.0764 36116 160
206.0447 12276 54
206.0785 4336 19
207.0553 8148 36
208.058 1256 5
211.0847 1384 6
213.0634 1792 7
213.1018 1304 5
215.0607 3016 13
216.0452 1960 8
216.068 1900 8
217.0398 6508 28
217.075 3228 14
218.0483 9380 41
218.0852 1648 7
219.0555 92984 413
220.0609 19880 88
221.0712 140628 625
222.0744 16584 73
223.0802 1392 6
225.0665 1680 7
225.0905 1696 7
225.0964 1976 8
226.0691 2032 9
226.0962 1608 7
227.0681 1812 8
228.0708 1676 7
229.0755 2056 9
231.0189 1952 8
231.0553 8436 37
231.0908 2972 13
232.0648 4068 18
233.0711 12356 54
233.1041 1244 5
234.0808 7940 35
235.0856 3080 13
238.0975 1616 7
240.0761 1744 7
240.1132 1324 5
241.0962 6728 29
242.0989 1812 8
243.0925 2300 10
244.0758 2696 11
245.0718 12912 57
245.1024 1348 5
246.0782 4396 19
247.0871 22436 99
248.0893 3164 14
249.0303 1572 6
253.0845 1356 6
253.1204 8232 36
254.0923 1612 7
254.1204 1560 6
255.1004 2884 12
256.1046 1128 5
258.0663 1596 7
259.0863 1816 8
261.1028 224468 999
262.1059 31084 138
263.1082 3024 13
268.0728 1508 6
268.1077 4312 19
268.1426 2812 12
269.1119 1220 5
270.1232 1556 6
272.0442 1424 6
273.1019 3784 16
275.1175 1792 7
286.0599 3196 14
286.0988 2232 9
286.1162 3576 15
287.0705 1432 6
296.102 1724 7
296.1393 1656 7
301.0849 7124 31
301.1214 7800 34
302.1237 2000 8
314.1122 1212 5
316.1079 2168 9
316.1456 1220 5
318.1612 2104 9
344.1423 1700 7
362.1519 5244 23
363.1545 1692 7
//
