ACCESSION: MSBNK-Eawag-EQ307806
RECORD_TITLE: Enoxacin; 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 3078
CH$NAME: Enoxacin
CH$NAME: 1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-1,8-naphthyridine-3-carboxylic acid
CH$NAME: 1-ethyl-6-fluoranyl-4-oxidanylidene-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H17FN4O3
CH$EXACT_MASS: 320.12847
CH$SMILES: Fc1c(nc2c(c1)C(=O)C(\C(=O)O)=C/N2CC)N3CCNCC3
CH$IUPAC: InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)
CH$LINK: CAS
74011-58-8
CH$LINK: KEGG
C06979
CH$LINK: PUBCHEM
CID:28230148
CH$LINK: INCHIKEY
IDYZIJYBMGIQMJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3116
CH$LINK: COMPTOX
DTXSID5022984
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 4.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 321.136
MS$FOCUSED_ION: PRECURSOR_M/Z 321.1357
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: splash10-0udi-0970000000-ad4c54479d1e64d34d71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0495 C4H6N+ 1 68.0495 0.36
70.0651 C4H8N+ 1 70.0651 0.2
71.0605 C3H7N2+ 1 71.0604 1.76
83.0605 C4H7N2+ 1 83.0604 1.75
84.0683 C4H8N2+ 1 84.0682 0.6
99.0354 C4H4FN2+ 1 99.0353 0.88
105.0448 C6H5N2+ 1 105.0447 1.19
114.0349 C5H5FNO+ 1 114.035 -0.16
117.0447 C7H5N2+ 1 117.0447 -0.38
122.04 C7H5FN+ 1 122.0401 -0.2
123.0353 C6H4FN2+ 1 123.0353 -0.02
125.051 C6H6FN2+ 1 125.051 0.14
128.0507 C6H7FNO+ 1 128.0506 0.4
129.0448 C8H5N2+ 1 129.0447 0.66
133.0396 C7H5N2O+ 1 133.0396 -0.14
135.0353 C7H4FN2+ 1 135.0353 -0.02
135.0553 C7H7N2O+ 1 135.0553 0.38
136.0434 C7H5FN2+ 1 136.0431 2.22
136.056 C8H7FN+ 1 136.0557 2.47
137.051 C7H6FN2+ 1 137.051 0.64
139.0304 C6H4FN2O+ 1 139.0302 1.24
143.0605 C9H7N2+ 1 143.0604 0.74
144.0557 C8H6N3+ 1 144.0556 0.67
145.0398 C8H5N2O+ 1 145.0396 0.83
149.0511 C8H6FN2+ 1 149.051 1.12
150.0591 C8H7FN2+ 1 150.0588 1.95
151.0303 C7H4FN2O+ 1 151.0302 0.55
151.0667 C8H8FN2+ 1 151.0666 0.51
153.0459 C7H6FN2O+ 1 153.0459 0.47
154.041 C6H5FN3O+ 2 154.0411 -0.5
155.0613 C7H8FN2O+ 1 155.0615 -1.66
156.0557 C9H6N3+ 1 156.0556 0.3
157.0635 C9H7N3+ 1 157.0634 0.58
158.0712 C9H8N3+ 1 158.0713 -0.21
160.0505 C8H6N3O+ 1 160.0505 -0.49
160.0874 C9H10N3+ 2 160.0869 3.16
162.0589 C9H7FN2+ 1 162.0588 0.88
163.0303 C8H4FN2O+ 1 163.0302 0.51
163.0664 C9H8FN2+ 1 163.0666 -1.24
164.0381 C8H5FN2O+ 1 164.038 0.29
165.046 C8H6FN2O+ 1 165.0459 0.68
166.0539 C8H7FN2O+ 1 166.0537 1.19
166.0777 C13H10+ 2 166.0777 -0.19
170.0714 C10H8N3+ 1 170.0713 0.51
172.0868 C10H10N3+ 1 172.0869 -0.6
176.062 C14H8+ 2 176.0621 -0.41
177.0458 C9H6FN2O+ 1 177.0459 -0.32
177.0697 C9H8FN3+ 2 177.0697 0.36
178.0414 C13H6O+ 2 178.0413 0.7
178.0536 C9H7FN2O+ 1 178.0537 -0.35
178.0774 C9H9FN3+ 2 178.0775 -0.74
179.05 C10H8FO2+ 1 179.0503 -1.36
179.0616 C9H8FN2O+ 1 179.0615 0.46
180.0568 C8H7FN3O+ 2 180.0568 0.13
181.0411 C8H6FN2O2+ 1 181.0408 1.81
182.0717 C8H9FN3O+ 2 182.0724 -4.05
184.0507 C10H6N3O+ 1 184.0505 0.72
184.0871 C11H10N3+ 1 184.0869 0.79
185.0587 C10H7N3O+ 2 185.0584 1.55
186.0663 C10H8N3O+ 1 186.0662 0.82
187.0616 C9H7N4O+ 1 187.0614 0.6
188.0619 C10H7FN3+ 2 188.0619 0.26
190.0411 C9H5FN3O+ 2 190.0411 -0.19
190.0776 C15H10+ 2 190.0777 -0.32
191.0489 C9H6FN3O+ 2 191.0489 -0.27
191.0615 C10H8FN2O+ 1 191.0615 -0.35
191.0853 C10H10FN3+ 2 191.0853 -0.14
192.0568 C9H7FN3O+ 2 192.0568 0.43
192.0694 C10H9FN2O+ 1 192.0693 0.56
192.0932 C10H11FN3+ 2 192.0932 -0.01
194.0721 C9H9FN3O+ 3 194.0724 -1.42
196.0284 C8H5FN2O3+ 1 196.0279 2.7
197.0825 C11H9N4+ 2 197.0822 1.76
198.0667 C11H8N3O+ 3 198.0662 2.43
199.0615 C10H7N4O+ 1 199.0614 0.06
199.098 C11H11N4+ 2 199.0978 0.89
200.0694 C10H8N4O+ 1 200.0693 0.49
200.0816 C11H10N3O+ 1 200.0818 -1.04
201.0775 C10H9N4O+ 3 201.0771 2.2
202.0413 C15H6O+ 2 202.0413 -0.03
202.0775 C11H9FN3+ 1 202.0775 -0.11
203.0853 C11H10FN3+ 1 203.0853 0.01
204.057 C15H8O+ 2 204.057 -0.03
205.0648 C15H9O+ 2 205.0648 -0.06
205.1011 C11H12FN3+ 1 205.101 0.84
206.0726 C15H10O+ 2 206.0726 0.02
209.0357 C9H6FN2O3+ 1 209.0357 -0.18
210.0661 C12H8N3O+ 1 210.0662 -0.28
211.098 C12H11N4+ 2 211.0978 0.65
212.0456 C11H6N3O2+ 2 212.0455 0.93
212.1059 C12H12N4+ 3 212.1056 1.38
213.0771 C11H9N4O+ 1 213.0771 -0.18
214.0864 C8H11FN4O2+ 3 214.0861 1.47
214.0968 C12H12N3O+ 1 214.0975 -3.08
215.0491 C11H6FN3O+ 1 215.0489 0.92
217.0885 C11H10FN4+ 1 217.0884 0.27
218.0728 C11H9FN3O+ 2 218.0724 1.85
218.0963 C11H11FN4+ 1 218.0962 0.16
219.0807 C11H10FN3O+ 2 219.0802 2
220.0882 C11H11FN3O+ 1 220.0881 0.65
223.0515 C10H8FN2O3+ 1 223.0513 0.6
224.0468 C14H8O3+ 2 224.0468 -0.02
227.093 C12H11N4O+ 3 227.0927 1.2
230.0364 C11H5FN3O2+ 2 230.036 1.47
230.056 C11H8N3O3+ 1 230.056 0.05
230.0726 C12H9FN3O+ 2 230.0724 0.88
232.0518 C11H7FN3O2+ 1 232.0517 0.38
234.1039 C12H13FN3O+ 2 234.1037 0.83
236.0468 C15H8O3+ 2 236.0468 -0.15
245.067 C11H9N4O3+ 1 245.0669 0.3
248.0468 C11H7FN3O3+ 1 248.0466 0.9
250.0624 C11H9FN3O3+ 1 250.0622 0.58
255.0866 C13H11N4O2+ 1 255.0877 -3.93
258.0675 C13H9FN3O2+ 2 258.0673 0.85
259.1358 C14H16FN4+ 1 259.1354 1.65
264.078 C12H11FN3O3+ 2 264.0779 0.47
273.0978 C13H13N4O3+ 1 273.0982 -1.34
275.1309 C14H16FN4O+ 1 275.1303 2.41
276.078 C13H11FN3O3+ 1 276.0779 0.34
293.1044 C13H14FN4O3+ 1 293.1044 -0.22
321.1359 C15H18FN4O3+ 1 321.1357 0.54
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
68.0495 671816.4 32
70.0651 2998409.8 145
71.0605 55558.3 2
83.0605 61602.5 2
84.0683 96554.5 4
99.0354 193350.2 9
105.0448 294650 14
108.0244 550149.3584 26
110.0402 240037.4995 11
114.0349 497982.9 24
117.0447 675734.6 32
122.04 1129463 54
123.0353 579211.6 28
125.051 296170.9 14
128.0507 1146451.7 55
129.0448 1868094.5 90
130.0401 245774.8028 11
131.0604 329755.3199 15
133.0396 310101.4 15
135.0353 691019 33
135.0553 1213619.3 58
136.0434 1080264.3 52
136.056 64299.8 3
137.051 1483245 71
139.0304 214572.1 10
143.0605 157102.4 7
144.0557 240186.6 11
145.0398 478183.8 23
149.0511 3131557.8 151
150.0464 380402.7821 18
150.0591 423865.6 20
151.0303 1356116.9 65
151.0544 525121.1867 25
151.0667 408582.4 19
153.0459 1817546.4 88
154.041 58494.4 2
155.0613 543897.9 26
156.0557 4194725.8 203
157.0635 369595.9 17
158.0712 448739.5 21
160.0505 102921.1 4
160.0874 55870.2 2
161.051 271606.662 13
162.0589 169928.9 8
163.0303 961960.9 46
163.0546 288836.6337 14
163.0664 345569.6 16
164.0381 374453.6 18
164.062 517082.8303 25
165.046 790647 38
166.0539 85733.5 4
166.0777 399129.8 19
168.0561 243479.2781 11
170.0714 210355.7 10
171.0667 214951.0757 10
172.0868 383541.3 18
175.0542 939467.7867 45
176.062 6483270.3 314
177.0458 1006085.5 48
177.0697 5415202.5 262
178.0414 1341861.2 65
178.0536 2059918.7 99
178.0774 977608.1 47
179.0253 1275187.368 61
179.05 558210.1 27
179.0616 5480286.6 265
180.0568 3056264.8 148
181.0411 305845.7 14
182.0717 423433 20
184.0507 810512.2 39
184.0871 184618.7 8
185.0587 269547.5 13
186.0663 2517587.2 122
187.0616 122052 5
188.0619 1164582.5 56
190.0411 367582.9 17
190.0776 3108202.2 150
191.0489 171437.8 8
191.0615 262842.6 12
191.0853 241497.8 11
192.0568 1102122.3 53
192.0694 347470.9 16
192.0932 95101.9 4
194.0721 99933 4
196.0284 66479 3
197.0825 178931.6 8
198.0667 48213.3 2
199.0615 255280 12
199.098 336452.9 16
200.0694 250188.7 12
200.0816 43321.2 2
201.0775 57656.4 2
202.0413 562043.1 27
202.0775 355527.6 17
203.0853 48489 2
204.057 20597198.1 999
205.0407 221148.3124 10
205.0648 3179281.6 154
205.1011 1062818.2 51
206.0362 421784.5528 20
206.0726 3764459 182
209.0357 686245.5 33
210.0661 269689.8 13
211.098 86354.9 4
212.0456 409668.3 19
212.1059 191721.4 9
213.0771 102651.6 4
214.0864 51713.2 2
214.0968 46478 2
215.0491 205733.7 9
217.0885 182849.5 8
218.0353 316825.6439 15
218.0728 196702.8 9
218.0963 99707.3 4
219.0807 66093.7 3
220.0882 94096.1 4
223.0515 536396.8 26
224.0468 1725716.2 83
225.0312 317906.2211 15
227.093 365828.9 17
230.0364 85594.6 4
230.056 567730.2 27
230.0726 826054.8 40
232.0518 8161680 395
234.1039 221492.7 10
236.0468 923374.8 44
245.067 54976 2
248.0468 214494 10
250.0624 14827754.2 719
255.0866 67841.8 3
258.0675 545696.9 26
259.1358 88917.8 4
264.078 91010.4 4
273.0978 99331.9 4
275.1309 55533.4 2
276.078 1121224.4 54
293.1044 259397.7 12
321.1359 680178.2 32
//
