ACCESSION: MSBNK-Eawag-EQ307305
RECORD_TITLE: Ofloxacin; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-0ck9-1490000000-8b09e639f03f4aa7a14a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0496 C3H6N+ 1 56.0495 1.33
58.0652 C3H8N+ 1 58.0651 0.42
67.0543 C5H7+ 2 67.0542 0.65
68.0494 C4H6N+ 1 68.0495 -1.85
69.0699 C5H9+ 2 69.0699 0.19
70.0651 C4H8N+ 1 70.0651 -0.79
72.0807 C4H10N+ 1 72.0808 -0.77
82.0651 C5H8N+ 1 82.0651 -0.43
83.0604 C4H7N2+ 1 83.0604 0.43
84.0807 C5H10N+ 1 84.0808 -0.78
85.0886 C5H11N+ 1 85.0886 -0.36
97.0759 C5H9N2+ 1 97.076 -1.59
98.084 C5H10N2+ 1 98.0838 1.02
104.0493 C7H6N+ 1 104.0495 -1.4
120.0442 C7H6NO+ 1 120.0444 -1.58
122.0399 C7H5FN+ 1 122.0401 -1.18
124.0555 C7H7FN+ 1 124.0557 -1.56
129.0447 C8H5N2+ 1 129.0447 -0.04
130.0289 C8H4NO+ 1 130.0287 1
130.0649 C9H8N+ 1 130.0651 -2.12
132.0441 C8H6NO+ 1 132.0444 -2.43
134.0403 C8H5FN+ 1 134.0401 1.54
135.0478 C8H6FN+ 1 135.0479 -0.88
137.0511 C7H6FN2+ 1 137.051 0.93
138.0349 C7H5FNO+ 1 138.035 -0.79
143.0603 C9H7N2+ 1 143.0604 -0.8
144.0447 C9H6NO+ 1 144.0444 2.01
144.0807 C10H10N+ 1 144.0808 -0.25
145.0396 C8H5N2O+ 1 145.0396 -0.48
145.0761 C9H9N2+ 1 145.076 0.52
146.06 C9H8NO+ 1 146.06 -0.34
147.0553 C8H7N2O+ 1 147.0553 -0.2
148.0393 C8H6NO2+ 1 148.0393 -0.03
148.0557 C9H7FN+ 1 148.0557 0.18
149.051 C8H6FN2+ 1 149.051 0.12
150.035 C8H5FNO+ 1 150.035 0.08
151.0427 C8H6FNO+ 1 151.0428 -0.42
152.0506 C8H7FNO+ 1 152.0506 -0.19
155.0603 C10H7N2+ 1 155.0604 -0.42
156.068 C10H8N2+ 1 156.0682 -1.02
157.0399 C9H5N2O+ 1 157.0396 1.34
157.0761 C10H9N2+ 1 157.076 0.22
158.0236 C9H4NO2+ 1 158.0237 -0.35
158.0599 C10H8NO+ 1 158.06 -0.63
159.0554 C9H7N2O+ 1 159.0553 0.38
160.0393 C9H6NO2+ 1 160.0393 -0.03
160.0558 C10H7FN+ 1 160.0557 0.41
161.051 C9H6FN2+ 1 161.051 0.11
162.0348 C9H5FNO+ 1 162.035 -1.35
162.059 C9H7FN2+ 1 162.0588 1.43
162.0712 C10H9FN+ 1 162.0714 -0.7
163.0302 C8H4FN2O+ 1 163.0302 -0.23
163.0427 C9H6FNO+ 1 163.0428 -0.33
163.0665 C9H8FN2+ 1 163.0666 -0.51
164.0506 C9H7FNO+ 1 164.0506 -0.23
165.0219 C8H4FNO2+ 1 165.0221 -1.2
165.0459 C8H6FN2O+ 1 165.0459 0.26
166.0299 C8H5FNO2+ 1 166.0299 0.28
170.06 C11H8NO+ 1 170.06 -0.18
171.0552 C10H7N2O+ 1 171.0553 -0.35
172.0561 C11H7FN+ 1 172.0557 2.36
172.0632 C10H8N2O+ 1 172.0631 0.67
172.0758 C11H10NO+ 1 172.0757 0.81
173.0709 C10H9N2O+ 1 173.0709 -0.4
174.0712 C11H9FN+ 1 174.0714 -0.83
175.0301 C9H4FN2O+ 1 175.0302 -0.78
175.0498 C9H7N2O2+ 1 175.0502 -2.08
175.0668 C10H8FN2+ 1 175.0666 0.9
176.0508 C10H7FNO+ 1 176.0506 1.03
176.0748 C10H9FN2+ 1 176.0744 2.28
177.0458 C9H6FN2O+ 1 177.0459 -0.61
177.0582 C10H8FNO+ 1 177.0584 -1.21
177.0823 C10H10FN2+ 1 177.0823 0.32
178.0298 C9H5FNO2+ 1 178.0299 -0.52
179.0376 C9H6FNO2+ 1 179.0377 -0.49
179.0611 C9H8FN2O+ 2 179.0615 -2.16
180.0455 C9H7FNO2+ 1 180.0455 -0.07
184.0631 C11H8N2O+ 1 184.0631 -0.08
185.0347 C10H5N2O2+ 1 185.0346 0.95
185.0711 C11H9N2O+ 1 185.0709 0.71
188.0506 C11H7FNO+ 1 188.0506 -0.31
189.0458 C10H6FN2O+ 1 189.0459 -0.2
190.0297 C10H5FNO2+ 1 190.0299 -0.91
190.0534 C10H7FN2O+ 2 190.0537 -1.54
190.0663 C11H9FNO+ 1 190.0663 0.11
191.0378 C10H6FNO2+ 1 191.0377 0.43
191.0617 C10H8FN2O+ 1 191.0615 0.96
192.0454 C10H7FNO2+ 1 192.0455 -0.48
193.0408 C9H6FN2O2+ 1 193.0408 -0.06
194.0248 C9H5FNO3+ 1 194.0248 -0.09
194.0485 C9H7FN2O2+ 1 194.0486 -0.5
194.0612 C10H9FNO2+ 1 194.0612 -0.12
195.0562 C9H8FN2O2+ 2 195.0564 -1.19
196.0406 C9H7FNO3+ 1 196.0404 0.78
196.0761 C13H10NO+ 2 196.0757 1.89
197.071 C12H9N2O+ 1 197.0709 0.16
198.0788 C12H10N2O+ 1 198.0788 0.08
199.0501 C11H7N2O2+ 1 199.0502 -0.57
200.0502 C12H7FNO+ 2 200.0506 -2.09
200.058 C11H8N2O2+ 1 200.058 -0.04
200.0711 C12H10NO2+ 2 200.0706 2.42
201.0579 C15H7N+ 2 201.0573 2.83
201.0659 C11H9N2O2+ 1 201.0659 -0.02
202.0536 C11H7FN2O+ 1 202.0537 -0.56
202.0661 C12H9FNO+ 2 202.0663 -0.88
203.0248 C10H4FN2O2+ 2 203.0251 -1.64
203.0376 C11H6FNO2+ 2 203.0377 -0.68
203.0614 C11H8FN2O+ 1 203.0615 -0.48
204.0334 C10H5FN2O2+ 1 204.033 2.27
204.0455 C11H7FNO2+ 1 204.0455 -0.16
204.0693 C11H9FN2O+ 1 204.0693 -0.21
204.082 C12H11FNO+ 1 204.0819 0.35
205.0408 C10H6FN2O2+ 1 205.0408 -0.01
205.0771 C11H10FN2O+ 1 205.0772 -0.28
206.0487 C10H7FN2O2+ 1 206.0486 0.55
206.0604 C11H9FNO2+ 2 206.0612 -3.75
207.0563 C10H8FN2O2+ 2 207.0564 -0.59
211.0509 C12H7N2O2+ 2 211.0502 3.44
211.0866 C13H11N2O+ 1 211.0866 0.1
213.0659 C12H9N2O2+ 1 213.0659 0.03
215.0619 C12H8FN2O+ 1 215.0615 1.82
216.0456 C12H7FNO2+ 1 216.0455 0.17
216.0693 C12H9FN2O+ 1 216.0693 -0.1
217.0411 C11H6FN2O2+ 1 217.0408 1.28
217.0775 C12H10FN2O+ 1 217.0772 1.35
218.0487 C11H7FN2O2+ 1 218.0486 0.2
218.0611 C12H9FNO2+ 2 218.0612 -0.29
218.0849 C12H11FN2O+ 2 218.085 -0.24
219.0565 C11H8FN2O2+ 1 219.0564 0.26
219.0682 C15H9NO+ 2 219.0679 1.35
220.0642 C11H9FN2O2+ 1 220.0643 -0.03
220.0766 C12H11FNO2+ 2 220.0768 -1.01
221.072 C11H10FN2O2+ 2 221.0721 -0.42
225.0659 C13H9N2O2+ 1 225.0659 0.03
226.0738 C13H10N2O2+ 2 226.0737 0.58
226.0971 C13H12N3O+ 1 226.0975 -1.5
229.0774 C13H10FN2O+ 1 229.0772 0.88
231.0565 C12H8FN2O2+ 1 231.0564 0.34
231.0931 C13H12FN2O+ 1 231.0928 1.05
232.0644 C12H9FN2O2+ 1 232.0643 0.62
232.0767 C13H11FNO2+ 2 232.0768 -0.53
233.0721 C12H10FN2O2+ 2 233.0721 -0.01
233.0845 C16H11NO+ 2 233.0835 4.01
233.1085 C13H14FN2O+ 1 233.1085 0.27
234.0798 C12H11FN2O2+ 2 234.0799 -0.63
234.0927 C13H13FNO2+ 1 234.0925 0.97
235.0876 C12H12FN2O2+ 2 235.0877 -0.65
238.0605 C13H8N3O2+ 1 238.0611 -2.62
238.0967 C14H12N3O+ 1 238.0975 -3.4
239.1045 C14H13N3O+ 1 239.1053 -3.32
240.0764 C13H10N3O2+ 1 240.0768 -1.35
240.1129 C14H14N3O+ 1 240.1131 -1.12
241.0969 C14H13N2O2+ 1 241.0972 -1.05
243.0931 C14H12FN2O+ 1 243.0928 1.08
244.0769 C14H11FNO2+ 2 244.0768 0.11
245.0721 C13H10FN2O2+ 2 245.0721 0.15
246.0799 C13H11FN2O2+ 2 246.0799 0.09
247.0877 C13H12FN2O2+ 2 247.0877 0.03
249.0306 C11H6FN2O4+ 2 249.0306 -0.05
253.0849 C14H11N3O2+ 3 253.0846 1.11
253.0973 C15H13N2O2+ 2 253.0972 0.58
253.1208 C15H15N3O+ 1 253.121 -0.73
254.0925 C14H12N3O2+ 3 254.0924 0.46
255.1004 C14H13N3O2+ 3 255.1002 0.67
258.0673 C13H9FN3O2+ 3 258.0673 -0.28
261.1033 C14H14FN2O2+ 2 261.1034 -0.2
268.1079 C15H14N3O2+ 2 268.1081 -0.57
268.1447 C16H18N3O+ 3 268.1444 0.86
270.1232 C15H16N3O2+ 1 270.1237 -2.01
273.0897 C17H11N3O+ 2 273.0897 0.13
273.1035 C15H14FN2O2+ 2 273.1034 0.58
275.1189 C15H16FN2O2+ 2 275.119 -0.55
285.0865 C15H13N2O4+ 1 285.087 -1.63
286.0616 C14H9FN3O3+ 2 286.0622 -2.26
286.0981 C15H13FN3O2+ 2 286.0986 -1.79
286.1184 C15H16N3O3+ 2 286.1186 -0.94
287.0693 C17H9N3O2+ 2 287.0689 1.23
301.0859 C15H12FN3O3+ 3 301.0857 0.73
301.1221 C16H16FN3O2+ 2 301.1221 -0.02
305.093 C15H14FN2O4+ 2 305.0932 -0.73
314.1135 C16H16N3O4+ 1 314.1135 -0.14
316.1097 C16H15FN3O3+ 2 316.1092 1.63
318.1614 C17H21FN3O2+ 1 318.1612 0.4
362.1511 C18H21FN3O4+ 1 362.1511 0.14
PK$NUM_PEAK: 187
PK$PEAK: m/z int. rel.int.
56.0496 365294.1 20
58.0652 7119288.2 406
67.0543 189030.6 10
68.0494 44784.6 2
69.0699 204704.9 11
70.0651 4679028.9 266
71.0729 189895.4638 10
72.0807 2728922 155
82.0651 742011.9 42
83.0604 100430.3 5
84.0807 475345.2 27
85.0886 73196.8 4
97.0759 54303.1 3
98.084 52402.6 2
104.0493 93138.8 5
120.0442 59739 3
122.0399 1772528.5 101
124.0555 52916.8 3
129.0447 69201.1 3
130.0289 69482.2 3
130.0649 48393.3 2
132.0441 81840.8 4
134.0403 50613.7 2
135.0478 94905.3 5
137.0511 50116.4 2
138.0349 201444.3 11
143.0603 108562.1 6
144.0447 99287.7 5
144.0807 231083 13
145.0396 95073.5 5
145.0761 53635.3 3
146.06 199902.9 11
147.0553 57192.3 3
148.0393 220972.2 12
148.0557 329208.1 18
149.051 299028.6 17
150.035 2340564.9 133
151.0427 535112.1 30
152.0506 257294.2 14
155.0603 76872.4 4
156.068 91245.4 5
157.0399 441694.3 25
157.0761 188844.5 10
158.0236 986045.8 56
158.0599 90795 5
159.0554 86629.4 4
160.0393 282613.2 16
160.0558 622893.4 35
161.051 92146.4 5
162.0348 81162.1 4
162.059 75302.8 4
162.0712 184197.4 10
163.0302 72966.1 4
163.0427 247143.2 14
163.0665 281687.7 16
164.0506 464978.8 26
165.0219 96215.2 5
165.0459 871105.9 49
166.0299 108577.3 6
170.06 211792.2 12
171.0552 1808353.2 103
172.0561 64283.1 3
172.0632 95345.1 5
172.0758 83288 4
173.0709 311493.5 17
174.0712 55938.6 3
175.0301 77883.9 4
175.0498 189329.4 10
175.0668 112864.2 6
176.0508 360101.7 20
176.0748 134946.2 7
177.0458 211675.3 12
177.0582 106090.7 6
177.0823 49051.9 2
178.0298 3391639.9 193
178.0659 182800.7306 10
179.0376 4988777.9 284
179.0611 519080 29
180.0455 1723066.8 98
184.0631 364059.7 20
185.0347 80328.9 4
185.0711 349260.5 19
188.0506 1741405.4 99
189.0458 257335.8 14
190.0297 109475.2 6
190.0534 225989.8 12
190.0663 285800.1 16
191.0378 627699 35
191.0617 679451.3 38
192.0454 2326188.8 132
193.0168 253823.4342 14
193.0408 4474365.8 255
194.0248 2347232.5 133
194.0485 2236200.8 127
194.0612 1438270.1 82
195.0562 835820.5 47
196.0406 135223 7
196.0761 66996.1 3
197.071 209627.4 11
198.0788 95003.2 5
199.0501 2516029.8 143
200.0502 76548.5 4
200.058 792805.8 45
200.0711 60220.8 3
201.0579 207206.1 11
201.0659 812416.3 46
202.0536 197313.8 11
202.0661 742716 42
203.0248 114479.8 6
203.0376 706435.1 40
203.0614 1735995.9 99
204.0334 210580.2 12
204.0455 1921117.2 109
204.0693 270568.3 15
204.082 220026.7 12
205.0408 9904788.2 565
205.0771 4285228.3 244
206.0487 749254.5 42
206.0604 338380.5 19
207.0563 891133.4 50
211.0509 54589.5 3
211.0866 187053.8 10
213.0659 253451.3 14
215.0619 467237.5 26
216.0456 196739.1 11
216.0693 209525.1 11
217.0411 778357.3 44
217.0775 111500.7 6
218.0487 1095572.1 62
218.0611 826608.2 47
218.0849 89429 5
219.0565 11378982.3 649
219.0682 778631.8 44
220.0642 1248244.4 71
220.0766 335909.1 19
221.072 15935785.3 909
225.0659 74680.6 4
226.0738 197009.5 11
226.0971 109902 6
229.0774 220631.1 12
231.0565 1266770 72
231.0931 260824 14
232.0644 444474.1 25
232.0767 281206.4 16
233.0721 1263038.3 72
233.0845 470222 26
233.1085 77797.3 4
234.0798 619081.6 35
234.0927 244200.9 13
235.0876 323032.6 18
238.0605 52296.3 2
238.0967 73195.4 4
239.1045 59080.3 3
240.0764 264698.9 15
240.1129 134404.5 7
241.0969 622024.8 35
243.0931 233060.5 13
244.0769 318959.7 18
245.0721 1477612.6 84
246.0799 309118.3 17
247.0877 2230054.8 127
249.0306 188101.6 10
253.0849 99374.3 5
253.0973 63601.2 3
253.1208 848135 48
254.0925 213637.7 12
255.1004 393583.2 22
258.0673 104008 5
261.1033 17509701.3 999
268.1079 257092.8 14
268.1447 242547.2 13
270.1232 54723.8 3
273.0897 101664.6 5
273.1035 248378.3 14
275.1189 111031.5 6
285.0865 105108.8 5
286.0616 297563.5 16
286.0981 233151.1 13
286.1184 441350.9 25
287.0693 60008.2 3
301.0859 617307.9 35
301.1221 1060092.6 60
305.093 82617.2 4
314.1135 76596.2 4
316.1097 104643.3 5
318.1614 70426 4
362.1511 297543.5 16
//
