ACCESSION: MSBNK-Eawag-EQ307306
RECORD_TITLE: Ofloxacin; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3073
CH$NAME: Ofloxacin
CH$NAME: DL-8280
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H20FN3O4
CH$EXACT_MASS: 361.14378
CH$SMILES: Fc4cc1c2N(/C=C(\C1=O)C(=O)O)C(COc2c4N3CCN(C)CC3)C
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$LINK: PUBCHEM
CID:3288597
CH$LINK: INCHIKEY
GSDSWSVVBLHKDQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4422
CH$LINK: COMPTOX
DTXSID3041085
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 4.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 362.151
MS$FOCUSED_ION: PRECURSOR_M/Z 362.1511
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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: splash10-0adl-1950000000-0c369c959a56510a5ff7
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 0.42
67.0541 C5H7+ 2 67.0542 -1.29
68.0494 C4H6N+ 1 68.0495 -0.67
69.0698 C5H9+ 2 69.0699 -0.82
70.0651 C4H8N+ 1 70.0651 -0.65
72.0807 C4H10N+ 1 72.0808 -0.77
82.065 C5H8N+ 1 82.0651 -0.92
83.0602 C4H7N2+ 1 83.0604 -1.98
84.0807 C5H10N+ 1 84.0808 -0.66
98.0837 C5H10N2+ 1 98.0838 -1.42
104.0495 C7H6N+ 1 104.0495 0.23
120.0443 C7H6NO+ 1 120.0444 -0.5
122.04 C7H5FN+ 1 122.0401 -0.77
124.0558 C7H7FN+ 1 124.0557 0.86
129.0445 C8H5N2+ 1 129.0447 -1.66
130.0289 C8H4NO+ 1 130.0287 1
130.065 C9H8N+ 1 130.0651 -0.97
132.0444 C8H6NO+ 1 132.0444 0
134.0399 C8H5FN+ 1 134.0401 -0.92
135.0479 C8H6FN+ 1 135.0479 -0.14
137.0509 C7H6FN2+ 1 137.051 -0.31
138.0351 C7H5FNO+ 1 138.035 1.1
143.0603 C9H7N2+ 1 143.0604 -0.73
144.0443 C9H6NO+ 1 144.0444 -0.7
144.0806 C10H10N+ 1 144.0808 -1.43
145.0396 C8H5N2O+ 1 145.0396 -0.06
145.076 C9H9N2+ 1 145.076 -0.24
146.0601 C9H8NO+ 1 146.06 0.61
147.0553 C8H7N2O+ 1 147.0553 0.28
148.0393 C8H6NO2+ 1 148.0393 -0.1
148.0556 C9H7FN+ 1 148.0557 -0.5
149.051 C8H6FN2+ 1 149.051 -0.02
150.035 C8H5FNO+ 1 150.035 0.14
151.0428 C8H6FNO+ 1 151.0428 -0.02
152.0508 C8H7FNO+ 1 152.0506 1
155.0602 C10H7N2+ 1 155.0604 -0.8
156.0679 C10H8N2+ 1 156.0682 -1.86
157.0395 C9H5N2O+ 1 157.0396 -0.76
157.0761 C10H9N2+ 1 157.076 0.61
158.0237 C9H4NO2+ 1 158.0237 0.1
158.0601 C10H8NO+ 1 158.06 0.12
159.0551 C9H7N2O+ 1 159.0553 -1.38
160.0393 C9H6NO2+ 1 160.0393 -0.22
160.0558 C10H7FN+ 1 160.0557 0.41
161.0507 C9H6FN2+ 1 161.051 -1.76
162.0348 C9H5FNO+ 1 162.035 -1.04
162.0593 C9H7FN2+ 1 162.0588 3.35
162.0714 C10H9FN+ 1 162.0714 0.22
163.0303 C8H4FN2O+ 1 163.0302 0.63
163.0429 C9H6FNO+ 1 163.0428 0.41
163.0663 C9H8FN2+ 1 163.0666 -1.67
164.0505 C9H7FNO+ 1 164.0506 -0.48
165.0221 C8H4FNO2+ 1 165.0221 0.19
165.0459 C8H6FN2O+ 1 165.0459 -0.11
166.0299 C8H5FNO2+ 1 166.0299 0.22
170.06 C11H8NO+ 1 170.06 -0.47
171.0552 C10H7N2O+ 1 171.0553 -0.52
172.0555 C11H7FN+ 1 172.0557 -1.24
172.0631 C10H8N2O+ 1 172.0631 -0.08
172.0755 C11H10NO+ 1 172.0757 -1.16
173.071 C10H9N2O+ 1 173.0709 0.24
174.0714 C11H9FN+ 1 174.0714 0.15
175.0302 C9H4FN2O+ 1 175.0302 -0.21
175.0499 C9H7N2O2+ 1 175.0502 -1.62
175.0667 C10H8FN2+ 1 175.0666 0.61
176.0339 C9H6NO3+ 1 176.0342 -2.04
176.0506 C10H7FNO+ 1 176.0506 -0.05
176.0743 C10H9FN2+ 1 176.0744 -0.56
177.0462 C9H6FN2O+ 1 177.0459 1.99
177.0586 C10H8FNO+ 1 177.0584 0.94
177.0824 C10H10FN2+ 1 177.0823 0.6
178.0298 C9H5FNO2+ 1 178.0299 -0.41
179.0377 C9H6FNO2+ 1 179.0377 -0.32
179.0613 C9H8FN2O+ 1 179.0615 -1.27
180.0454 C9H7FNO2+ 1 180.0455 -0.63
184.0629 C11H8N2O+ 1 184.0631 -1.27
185.0346 C10H5N2O2+ 1 185.0346 0.03
185.0709 C11H9N2O+ 1 185.0709 -0.27
188.0506 C11H7FNO+ 1 188.0506 -0.2
189.0456 C10H6FN2O+ 2 189.0459 -1.57
190.0299 C10H5FNO2+ 1 190.0299 0.19
190.0537 C10H7FN2O+ 1 190.0537 -0.12
190.0665 C11H9FNO+ 1 190.0663 0.95
191.038 C10H6FNO2+ 1 191.0377 1.53
191.0616 C10H8FN2O+ 1 191.0615 0.38
192.0456 C10H7FNO2+ 1 192.0455 0.4
193.0408 C9H6FN2O2+ 1 193.0408 -0.17
194.0248 C9H5FNO3+ 1 194.0248 0.17
194.0485 C9H7FN2O2+ 1 194.0486 -0.4
194.0612 C10H9FNO2+ 1 194.0612 -0.12
195.0563 C9H8FN2O2+ 2 195.0564 -0.93
196.0403 C9H7FNO3+ 1 196.0404 -0.65
196.0759 C13H10NO+ 2 196.0757 0.97
197.0704 C12H9N2O+ 1 197.0709 -2.58
198.0788 C12H10N2O+ 1 198.0788 0.38
199.0501 C11H7N2O2+ 1 199.0502 -0.37
200.0508 C12H7FNO+ 1 200.0506 0.71
200.0582 C11H8N2O2+ 2 200.058 0.91
201.0659 C11H9N2O2+ 1 201.0659 0.38
202.0537 C11H7FN2O+ 1 202.0537 0.14
202.0661 C12H9FNO+ 2 202.0663 -0.83
203.0255 C10H4FN2O2+ 1 203.0251 1.76
203.0374 C11H6FNO2+ 2 203.0377 -1.76
203.0614 C11H8FN2O+ 1 203.0615 -0.53
204.0335 C10H5FN2O2+ 1 204.033 2.71
204.0456 C11H7FNO2+ 1 204.0455 0.52
204.0694 C11H9FN2O+ 1 204.0693 0.18
204.082 C12H11FNO+ 1 204.0819 0.55
205.0408 C10H6FN2O2+ 1 205.0408 0.04
205.0771 C11H10FN2O+ 1 205.0772 -0.23
206.0486 C10H7FN2O2+ 1 206.0486 0.01
206.0612 C11H9FNO2+ 1 206.0612 0.18
207.0564 C10H8FN2O2+ 1 207.0564 -0.06
211.051 C12H7N2O2+ 2 211.0502 3.54
211.0867 C13H11N2O+ 2 211.0866 0.62
213.0653 C12H9N2O2+ 1 213.0659 -2.51
215.0611 C12H8FN2O+ 2 215.0615 -1.71
216.0455 C12H7FNO2+ 1 216.0455 -0.25
216.0691 C12H9FN2O+ 2 216.0693 -1.26
217.0408 C11H6FN2O2+ 1 217.0408 0.13
217.0768 C12H10FN2O+ 2 217.0772 -1.74
218.0487 C11H7FN2O2+ 1 218.0486 0.29
218.061 C12H9FNO2+ 2 218.0612 -0.84
219.0565 C11H8FN2O2+ 1 219.0564 0.22
220.0643 C11H9FN2O2+ 1 220.0643 0.33
220.0763 C12H11FNO2+ 2 220.0768 -2.29
221.072 C11H10FN2O2+ 2 221.0721 -0.28
225.0648 C13H9N2O2+ 1 225.0659 -4.51
225.1017 C14H13N2O+ 1 225.1022 -2.57
226.0972 C13H12N3O+ 1 226.0975 -1.36
229.0771 C13H10FN2O+ 2 229.0772 -0.16
231.0564 C12H8FN2O2+ 2 231.0564 -0.27
232.0642 C12H9FN2O2+ 2 232.0643 -0.29
232.077 C13H11FNO2+ 1 232.0768 0.5
233.072 C12H10FN2O2+ 2 233.0721 -0.14
233.0833 C16H11NO+ 1 233.0835 -1.05
234.08 C12H11FN2O2+ 1 234.0799 0.27
234.0922 C13H13FNO2+ 2 234.0925 -1.25
238.0612 C13H8N3O2+ 2 238.0611 0.45
238.0975 C14H12N3O+ 2 238.0975 0.05
240.0767 C13H10N3O2+ 2 240.0768 -0.1
241.0971 C14H13N2O2+ 2 241.0972 -0.1
243.0933 C14H12FN2O+ 1 243.0928 2.15
244.0777 C14H11FNO2+ 1 244.0768 3.67
245.0719 C13H10FN2O2+ 2 245.0721 -0.78
246.0798 C13H11FN2O2+ 2 246.0799 -0.4
247.0879 C13H12FN2O2+ 1 247.0877 0.48
249.0308 C11H6FN2O4+ 1 249.0306 0.8
253.0849 C14H11N3O2+ 3 253.0846 1.15
253.097 C15H13N2O2+ 2 253.0972 -0.41
253.1207 C15H15N3O+ 1 253.121 -1.24
254.0926 C14H12N3O2+ 3 254.0924 0.85
258.0668 C13H9FN3O2+ 3 258.0673 -1.9
261.1034 C14H14FN2O2+ 2 261.1034 0.11
268.1078 C15H14N3O2+ 1 268.1081 -0.91
286.0626 C14H9FN3O3+ 2 286.0622 1.38
286.0984 C15H13FN3O2+ 2 286.0986 -0.74
301.1222 C16H16FN3O2+ 2 301.1221 0.18
PK$NUM_PEAK: 182
PK$PEAK: m/z int. rel.int.
56.0495 459274.9 49
58.0652 5337376.8 572
67.0541 94287.1 10
68.0494 71839.1 7
69.0698 44250.6 4
70.0651 3200681.8 343
72.0807 2212439.5 237
75.0228 115158.7637 12
82.065 776590.7 83
83.0602 110536.6 11
84.0807 207596.2 22
98.0837 95129.2 10
104.0495 649843.4 69
109.0448 185213.515 19
115.0541 105505.6579 11
116.0493 269731.1508 28
117.0571 109793.9094 11
118.0649 209456.3462 22
120.0443 279926.5 30
122.04 4995004.1 535
123.0477 374279.845 40
124.0558 104672.6 11
128.0495 100314.7181 10
129.0445 375890 40
130.0289 363505.5 38
130.065 237083.5 25
132.0444 579499.4 62
133.0447 272779.7449 29
134.0399 79378.9 8
134.0602 192814.0701 20
135.0479 295770.8 31
136.0555 366018.3275 39
137.0509 268138.9 28
138.0351 556377.2 59
143.0603 369222.3 39
144.0443 287640.9 30
144.0806 105302 11
145.0396 249820.6 26
145.076 191799.9 20
146.0601 612821.3 65
147.0352 107563.5487 11
147.0478 106403.4285 11
147.0553 83100.9 8
148.0393 580557.2 62
148.0556 774499.6 83
149.051 392224.9 42
150.035 4528196.1 485
151.0428 2358903.5 252
152.038 114968.5085 12
152.0508 414262.6 44
155.0602 286894 30
156.0445 114534.0054 12
156.0679 349871.3 37
157.0395 601521.5 64
157.0761 316589.4 33
158.0237 1762851.1 188
158.0474 107856.5195 11
158.0601 241799.5 25
159.0551 106999.9 11
160.0393 311672 33
160.0558 1462126.7 156
161.0507 201788.4 21
162.0348 301714.2 32
162.0593 444355.5 47
162.0714 184520.6 19
163.0303 338205.8 36
163.0429 451895.7 48
163.0663 80592.7 8
164.0505 800941.9 85
165.0221 346644.2 37
165.0459 1830835.7 196
166.0299 301525.6 32
168.0455 112031.0348 12
170.06 228037.8 24
171.0552 2205429.3 236
172.0555 181381 19
172.0631 204316.2 21
172.0755 76552 8
173.071 376358.8 40
174.0714 109099.9 11
175.0302 317131.3 33
175.0424 170587.9545 18
175.0499 50661.8 5
175.0667 328606.4 35
176.0339 98406.6 10
176.0506 571485.7 61
176.0743 235286.5 25
177.0462 403569.2 43
177.0586 408517.1 43
177.0824 61817.9 6
178.0298 3672770.6 393
178.0536 600613.977 64
179.0377 5975941.4 640
179.0613 798524.3 85
180.0454 1619800.3 173
183.0549 114611.737 12
184.0629 253056.8 27
185.0346 414033.3 44
185.0709 395431.7 42
188.0506 2139758.8 229
189.0456 432265.5 46
189.0584 100889.7994 10
190.0299 115186.1 12
190.0537 602583.6 64
190.0665 249330.3 26
191.038 447852.7 48
191.0616 538434.6 57
192.0456 2425423 260
193.0408 3855280.5 413
194.0248 1905575.7 204
194.0485 4022833.9 431
194.0612 1354207 145
195.0563 776196.5 83
196.0403 110500.3 11
196.0759 55122.3 5
197.0704 189080.9 20
198.0788 231553.3 24
199.0501 1627522.7 174
200.0508 93553.1 10
200.0582 814836.1 87
201.0579 153744.7429 16
201.0659 640793.8 68
202.0537 200249.4 21
202.0661 310209.9 33
203.0255 310196.6 33
203.0374 653836.1 70
203.0614 1999758.6 214
204.0335 314475.1 33
204.0456 2016727.4 216
204.0694 252827.7 27
204.082 100855.1 10
205.0408 9318382.9 999
205.0771 1857269.9 199
206.0486 712398 76
206.0612 226822.3 24
207.0564 1071232.9 114
211.051 59910.4 6
211.0867 106720 11
212.0579 196463.9353 21
213.0653 106351.4 11
215.0611 390175.2 41
216.0455 91683.7 9
216.0691 178353.1 19
217.0408 660023 70
217.0768 94630.6 10
218.0487 917089.6 98
218.061 461659.9 49
219.0565 5849640.2 627
220.0643 378739.1 40
220.0763 82388 8
221.072 6638503.3 711
225.0648 50723.4 5
225.1017 46161.4 4
226.0972 95437.6 10
229.0771 91452.9 9
231.0564 1254609.1 134
232.0642 265076.1 28
232.077 208445.6 22
233.072 439028.3 47
233.0833 73637.2 7
234.08 240913.6 25
234.0922 49271.3 5
238.0612 102084.9 10
238.0975 197916 21
240.0767 104685.8 11
241.0971 112073.8 12
243.0933 62277.6 6
244.0777 62421.7 6
245.0719 620189.4 66
246.0798 70557 7
247.0879 529996.8 56
249.0308 199134.5 21
253.0849 115890.6 12
253.097 89112 9
253.1207 371610.9 39
254.0926 185552.3 19
258.0668 88696.5 9
261.1034 2026630.5 217
268.1078 70630.8 7
286.0626 185262 19
286.0984 70713.5 7
301.1222 94433.5 10
//
