ACCESSION: MSBNK-Eawag-EQ307304
RECORD_TITLE: Ofloxacin; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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: splash10-03di-1090000000-ee50b73ec2b046ce37ca
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
67.0542 C5H7+ 2 67.0542 -0.1
69.0698 C5H9+ 2 69.0699 -0.68
70.0651 C4H8N+ 1 70.0651 -0.79
72.0807 C4H10N+ 1 72.0808 -0.77
82.0652 C5H8N+ 1 82.0651 0.42
84.0807 C5H10N+ 1 84.0808 -0.43
85.0886 C5H11N+ 1 85.0886 -0.36
97.0759 C5H9N2+ 1 97.076 -1.39
99.0917 C5H11N2+ 1 99.0917 0.25
122.0399 C7H5FN+ 1 122.0401 -1.26
150.0349 C8H5FNO+ 1 150.035 -0.19
164.0507 C9H7FNO+ 1 164.0506 0.62
165.0458 C8H6FN2O+ 1 165.0459 -0.47
171.0551 C10H7N2O+ 1 171.0553 -1.05
173.071 C10H9N2O+ 1 173.0709 0.35
175.0668 C10H8FN2+ 1 175.0666 0.84
176.034 C9H6NO3+ 1 176.0342 -1.53
176.0507 C10H7FNO+ 1 176.0506 0.35
178.0299 C9H5FNO2+ 1 178.0299 0.26
179.0377 C9H6FNO2+ 1 179.0377 -0.32
180.0454 C9H7FNO2+ 1 180.0455 -0.74
185.0713 C11H9N2O+ 2 185.0709 1.73
188.051 C11H7FNO+ 1 188.0506 1.87
190.0666 C11H9FNO+ 1 190.0663 1.53
191.0374 C10H6FNO2+ 2 191.0377 -1.46
191.0616 C10H8FN2O+ 1 191.0615 0.22
192.0454 C10H7FNO2+ 1 192.0455 -0.54
193.0407 C9H6FN2O2+ 1 193.0408 -0.37
194.0249 C9H5FNO3+ 1 194.0248 0.37
194.0487 C9H7FN2O2+ 1 194.0486 0.58
194.0609 C10H9FNO2+ 2 194.0612 -1.41
195.0563 C9H8FN2O2+ 1 195.0564 -0.57
199.05 C11H7N2O2+ 1 199.0502 -0.97
200.058 C11H8N2O2+ 1 200.058 -0.24
201.0578 C15H7N+ 2 201.0573 2.43
201.066 C11H9N2O2+ 2 201.0659 0.98
202.0664 C12H9FNO+ 1 202.0663 0.6
203.0374 C11H6FNO2+ 2 203.0377 -1.47
203.0617 C11H8FN2O+ 1 203.0615 0.85
204.0454 C11H7FNO2+ 1 204.0455 -0.41
204.0693 C11H9FN2O+ 1 204.0693 0.04
205.0408 C10H6FN2O2+ 1 205.0408 0.18
205.0771 C11H10FN2O+ 1 205.0772 -0.48
206.0487 C10H7FN2O2+ 1 206.0486 0.64
206.0612 C11H9FNO2+ 1 206.0612 0.18
207.0563 C10H8FN2O2+ 2 207.0564 -0.83
213.066 C12H9N2O2+ 2 213.0659 0.59
215.0617 C12H8FN2O+ 1 215.0615 0.66
216.046 C12H7FNO2+ 1 216.0455 2.21
217.0407 C11H6FN2O2+ 2 217.0408 -0.52
217.0774 C12H10FN2O+ 1 217.0772 0.98
218.0607 C12H9FNO2+ 2 218.0612 -2.12
219.0565 C11H8FN2O2+ 1 219.0564 0.31
219.0683 C15H9NO+ 2 219.0679 2.03
220.0643 C11H9FN2O2+ 1 220.0643 0.24
220.0767 C12H11FNO2+ 2 220.0768 -0.61
221.072 C11H10FN2O2+ 2 221.0721 -0.33
231.0561 C12H8FN2O2+ 2 231.0564 -1.35
231.0929 C13H12FN2O+ 1 231.0928 0.53
232.0642 C12H9FN2O2+ 2 232.0643 -0.42
232.0768 C13H11FNO2+ 2 232.0768 -0.01
233.0721 C12H10FN2O2+ 1 233.0721 0.16
233.0846 C16H11NO+ 2 233.0835 4.52
233.1081 C13H14FN2O+ 2 233.1085 -1.49
234.0797 C12H11FN2O2+ 2 234.0799 -0.93
234.0926 C13H13FNO2+ 1 234.0925 0.54
235.0876 C12H12FN2O2+ 2 235.0877 -0.44
239.1044 C14H13N3O+ 1 239.1053 -3.82
241.097 C14H13N2O2+ 1 241.0972 -0.43
243.0929 C14H12FN2O+ 2 243.0928 0.22
244.0767 C14H11FNO2+ 2 244.0768 -0.75
245.0719 C13H10FN2O2+ 2 245.0721 -0.83
246.0806 C13H11FN2O2+ 1 246.0799 2.9
247.0878 C13H12FN2O2+ 2 247.0877 0.11
253.0971 C15H13N2O2+ 2 253.0972 -0.29
253.1207 C15H15N3O+ 1 253.121 -0.88
254.0921 C14H12N3O2+ 1 254.0924 -1.04
255.1001 C14H13N3O2+ 1 255.1002 -0.58
255.1131 C15H15N2O2+ 2 255.1128 1.08
259.0883 C14H12FN2O2+ 1 259.0877 2.19
261.1033 C14H14FN2O2+ 2 261.1034 -0.24
268.071 C14H10N3O3+ 1 268.0717 -2.49
268.1084 C15H14N3O2+ 3 268.1081 1.14
268.1446 C16H18N3O+ 3 268.1444 0.53
269.1153 C15H15N3O2+ 1 269.1159 -1.96
270.1237 C15H16N3O2+ 3 270.1237 0.03
273.0899 C17H11N3O+ 2 273.0897 0.94
273.1033 C15H14FN2O2+ 2 273.1034 -0.3
275.1187 C15H16FN2O2+ 2 275.119 -1.21
285.0876 C15H13N2O4+ 1 285.087 2.2
286.0622 C14H9FN3O3+ 3 286.0622 -0.09
286.0817 C14H12N3O4+ 1 286.0822 -1.86
286.1186 C15H16N3O3+ 3 286.1186 -0.06
288.1141 C15H15FN3O2+ 2 288.1143 -0.53
296.103 C16H14N3O3+ 3 296.103 0.21
296.1398 C17H18N3O2+ 2 296.1394 1.47
298.1544 C17H20N3O2+ 1 298.155 -1.96
301.0856 C15H12FN3O3+ 3 301.0857 -0.34
301.122 C16H16FN3O2+ 2 301.1221 -0.42
305.0921 C15H14FN2O4+ 2 305.0932 -3.64
314.1134 C16H16N3O4+ 1 314.1135 -0.42
314.1498 C17H20N3O3+ 2 314.1499 -0.28
316.1086 C16H15FN3O3+ 1 316.1092 -1.76
316.1454 C17H19FN3O2+ 1 316.1456 -0.51
318.1611 C17H21FN3O2+ 1 318.1612 -0.32
324.1352 C15H19FN3O4+ 2 324.1354 -0.77
342.1446 C18H20N3O4+ 1 342.1448 -0.65
344.14 C18H19FN3O3+ 1 344.1405 -1.3
362.1509 C18H21FN3O4+ 1 362.1511 -0.33
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
56.0496 252285 3
58.0652 6392075.8 96
67.0542 104774.4 1
69.0698 95071.8 1
70.0651 5125023.1 77
72.0807 2383017 36
82.0652 567140.7 8
84.0807 1081214.9 16
85.0886 577262.5 8
97.0759 97520 1
99.0917 68775.6 1
122.0399 200765.1 3
150.0349 322149 4
164.0507 85963.8 1
165.0458 178364.8 2
171.0551 450603.2 6
173.071 100139.8 1
175.0668 84464.9 1
176.034 66717.1 1
176.0507 104115.9 1
178.0299 1066428 16
179.0377 1761667.5 26
180.0454 707062.5 10
185.0713 78096.2 1
188.051 476106.3 7
190.0666 180175.9 2
191.0374 85225.8 1
191.0616 318096.8 4
192.0454 869972.9 13
193.0407 1912095.5 28
194.0249 1388953 21
194.0487 564519.4 8
194.0609 649552.9 9
195.0563 391315.6 5
199.05 1418592.8 21
200.058 503469.5 7
201.0578 78111.7 1
201.066 424555.2 6
202.0664 916202.4 13
203.0374 205198 3
203.0617 540299 8
204.0454 668120.6 10
204.0693 109371.2 1
205.0408 4357975.3 66
205.0771 3711897.2 56
206.0487 119114.2 1
206.0612 249253.1 3
207.0563 85627.3 1
213.066 97371.7 1
215.0617 222288.2 3
216.046 114293.7 1
217.0407 509062.5 7
217.0774 83739.5 1
218.0607 480247.7 7
219.0565 8482388 128
219.0683 602523.5 9
220.0643 1366775.3 20
220.0767 448491.8 6
221.072 12251356.6 185
231.0561 234507.4 3
231.0929 350873.9 5
232.0642 229325 3
232.0768 395380.3 5
233.0721 2335792.4 35
233.0846 696215.1 10
233.1081 191186.9 2
234.0797 497891.8 7
234.0926 255303.7 3
235.0876 190910.4 2
239.1044 84162.2 1
241.097 1612669 24
243.0929 220835.5 3
244.0767 596491.2 9
245.0719 1323878.5 20
246.0806 396855.6 6
247.0878 3459774.8 52
253.0971 182120.2 2
253.1207 592056.9 8
254.0921 265901.5 4
255.1001 689371.4 10
255.1131 241099.1 3
259.0883 140655.2 2
261.1033 65908454.2 999
268.071 94099.6 1
268.1084 590860.4 8
268.1446 379848.9 5
269.1153 94493.3 1
270.1237 656530.4 9
273.0899 109003 1
273.1033 1544991.8 23
275.1187 467508.2 7
285.0876 74007.2 1
286.0622 203566.5 3
286.0817 271883.6 4
286.1186 662654.7 10
288.1141 194355.6 2
296.103 250100 3
296.1398 385611.5 5
298.1544 360083.4 5
301.0856 1108953.1 16
301.122 1749906.7 26
305.0921 129385.5 1
314.1134 292944.1 4
314.1498 388069.2 5
316.1086 645119.2 9
316.1454 1375231.2 20
318.1611 2908912.5 44
324.1352 93346 1
342.1446 311034.2 4
344.14 202302 3
362.1509 3569664 54
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