ACCESSION: MSBNK-Eawag-EQ307804
RECORD_TITLE: Enoxacin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 4.2 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: splash10-05fr-0195000000-f089fb10889524908bb9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0496 C4H6N+ 1 68.0495 1.68
70.0651 C4H8N+ 1 70.0651 -0.08
71.0605 C3H7N2+ 1 71.0604 1.06
135.0553 C7H7N2O+ 1 135.0553 -0.29
137.0511 C7H6FN2+ 1 137.051 1.37
145.0396 C8H5N2O+ 1 145.0396 -0.2
149.051 C8H6FN2+ 1 149.051 0.38
151.0303 C7H4FN2O+ 1 151.0302 0.28
155.0617 C7H8FN2O+ 1 155.0615 0.98
158.0715 C9H8N3+ 1 158.0713 1.43
163.0671 C9H8FN2+ 1 163.0666 2.86
164.0617 C8H7FN3+ 2 164.0619 -0.68
165.046 C8H6FN2O+ 1 165.0459 0.5
172.0873 C10H10N3+ 2 172.0869 1.9
176.062 C14H8+ 2 176.0621 -0.29
177.07 C14H9+ 2 177.0699 0.53
178.0539 C9H7FN2O+ 1 178.0537 1.28
178.0775 C9H9FN3+ 2 178.0775 0.1
179.0497 C13H7O+ 3 179.0491 2.84
179.0615 C9H8FN2O+ 1 179.0615 0.07
180.0568 C8H7FN3O+ 2 180.0568 0.19
185.0587 C10H7N3O+ 2 185.0584 1.77
186.0663 C10H8N3O+ 1 186.0662 0.39
187.0615 C9H7N4O+ 1 187.0614 0.34
187.0741 C10H9N3O+ 1 187.074 0.68
188.0618 C10H7FN3+ 2 188.0619 -0.38
191.0616 C10H8FN2O+ 1 191.0615 0.38
191.0853 C10H10FN3+ 2 191.0853 -0.3
192.0568 C9H7FN3O+ 2 192.0568 0.17
192.0696 C10H9FN2O+ 1 192.0693 1.34
192.0932 C10H11FN3+ 2 192.0932 0.3
193.0773 C10H10FN2O+ 1 193.0772 0.89
199.0615 C10H7N4O+ 1 199.0614 0.52
199.0981 C11H11N4+ 2 199.0978 1.59
200.0692 C10H8N4O+ 1 200.0693 -0.51
201.0771 C10H9N4O+ 1 201.0771 0.11
204.057 C15H8O+ 2 204.057 -0.08
205.0647 C15H9O+ 2 205.0648 -0.25
206.0726 C15H10O+ 2 206.0726 -0.22
206.0843 C14H10N2+ 2 206.0838 2.33
207.0806 C15H11O+ 3 207.0804 0.67
207.093 C11H12FN2O+ 1 207.0928 0.93
208.0881 C10H11FN3O+ 2 208.0881 0.06
209.0356 C9H6FN2O3+ 1 209.0357 -0.32
212.1056 C12H12N4+ 1 212.1056 -0.13
213.077 C11H9N4O+ 1 213.0771 -0.27
214.0851 C8H11FN4O2+ 2 214.0861 -4.42
214.0975 C12H12N3O+ 1 214.0975 0.15
215.093 C11H11N4O+ 3 215.0927 1.41
215.1049 C12H13N3O+ 1 215.1053 -1.78
218.0966 C11H11FN4+ 2 218.0962 1.81
219.0804 C11H10FN3O+ 1 219.0802 0.91
220.0883 C11H11FN3O+ 1 220.0881 0.88
221.096 C11H12FN3O+ 1 221.0959 0.72
224.0468 C14H8O3+ 2 224.0468 -0.16
224.0583 C10H9FN2O3+ 2 224.0592 -3.67
227.0927 C12H11N4O+ 2 227.0927 0.06
227.1289 C13H15N4+ 1 227.1291 -0.89
228.1007 C12H12N4O+ 2 228.1006 0.6
229.1086 C12H13N4O+ 3 229.1084 0.93
230.073 C12H9FN3O+ 2 230.0724 2.54
232.0518 C11H7FN3O2+ 1 232.0517 0.38
234.1038 C12H13FN3O+ 1 234.1037 0.53
237.0676 C11H10FN2O3+ 1 237.067 2.67
247.099 C12H12FN4O+ 2 247.099 0.06
247.1357 C13H16FN4+ 2 247.1354 1.25
250.0624 C11H9FN3O3+ 1 250.0622 0.54
255.0875 C13H11N4O2+ 2 255.0877 -0.48
255.1238 C14H15N4O+ 1 255.124 -0.89
257.1397 C14H17N4O+ 2 257.1397 0.09
258.0675 C13H9FN3O2+ 2 258.0673 0.81
259.1358 C14H16FN4+ 1 259.1354 1.77
264.0782 C12H11FN3O3+ 1 264.0779 1.23
273.0981 C13H13N4O3+ 1 273.0982 -0.35
275.094 C13H12FN4O2+ 2 275.0939 0.58
275.1303 C14H16FN4O+ 1 275.1303 0.2
276.0783 C13H11FN3O3+ 1 276.0779 1.28
277.1456 C14H18FN4O+ 1 277.1459 -1.1
278.0937 C13H13FN3O3+ 1 278.0935 0.52
283.1193 C15H15N4O2+ 2 283.119 1.12
293.1045 C13H14FN4O3+ 1 293.1044 0.22
301.1297 C15H17N4O3+ 1 301.1295 0.58
303.1246 C15H16FN4O2+ 1 303.1252 -1.78
321.1359 C15H18FN4O3+ 1 321.1357 0.51
323.1396 C14H18FN5O3+ 1 323.1388 2.51
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
68.0496 232205.7 4
70.0651 3094761.1 54
71.0605 72083.5 1
135.0553 98869.7 1
137.0511 388049.4 6
145.0396 66107.6 1
149.051 64475.5 1
151.0303 220809.6 3
155.0617 166245.9 2
158.0715 80904.4 1
163.0671 70154.6 1
164.0617 89853.5 1
165.046 321897.2 5
172.0873 88992.1 1
176.062 238127.8 4
177.07 846124 14
178.0539 727543.7 12
178.0775 1134700.4 20
179.0497 582339.4 10
179.0615 2651088.9 46
180.0568 1433613.5 25
185.0587 76786 1
186.0663 2053263.7 36
187.0615 248068.7 4
187.0741 97858.7 1
188.0618 93981.1 1
191.0616 202952.2 3
191.0853 196758.2 3
192.0568 667952.3 11
192.0696 463730.5 8
192.0932 86881.7 1
193.0773 76237.3 1
199.0615 100554.6 1
199.0981 221120 3
200.0692 638500.4 11
201.0771 188622.8 3
204.057 4783770.3 84
205.0647 11451464.1 202
206.0726 17386430 307
206.0843 1283713.6 22
207.0806 348573.1 6
207.093 194310.1 3
208.0881 1014043 17
209.0356 101147.7 1
212.1056 102654.6 1
213.077 204508.4 3
214.0851 353412.5 6
214.0975 260711 4
215.093 104135.9 1
215.1049 84299.3 1
218.0966 81986.4 1
219.0804 211191.4 3
220.0883 991524.3 17
221.096 168369.4 2
224.0468 1125215 19
224.0583 90257.4 1
227.0927 582139.1 10
227.1289 308579.8 5
228.1007 436994 7
229.1086 3125120.6 55
230.073 169073.5 2
232.0518 11119841.1 196
234.1038 11364894.5 200
237.0676 181224.8 3
247.099 82439.2 1
247.1357 194032.8 3
250.0624 18160084.5 321
255.0875 486344.3 8
255.1238 208193.1 3
257.1397 1248865.4 22
258.0675 878145.4 15
259.1358 259586.9 4
264.0782 59956.8 1
273.0981 653831.9 11
275.094 1982716.5 35
275.1303 815668.2 14
276.0783 1614893.3 28
277.1456 180388.5 3
278.0937 637885.7 11
283.1193 220370.6 3
293.1045 4847508.1 85
301.1297 1924430.7 34
303.1246 2527121.9 44
321.1359 56491052.2 999
323.1396 96651 1
//
