ACCESSION: MSBNK-Eawag-EQ307805
RECORD_TITLE: Enoxacin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 4.2 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-0391000000-342a8fc923e2f74b2c2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0494 C4H6N+ 1 68.0495 -0.38
70.0651 C4H8N+ 1 70.0651 0.06
83.0605 C4H7N2+ 1 83.0604 1.03
84.0683 C4H8N2+ 1 84.0682 0.84
99.0354 C4H4FN2+ 1 99.0353 0.78
105.0447 C6H5N2+ 1 105.0447 -0.04
114.0351 C5H5FNO+ 1 114.035 0.8
117.0448 C7H5N2+ 1 117.0447 0.39
122.0401 C7H5FN+ 1 122.0401 0.13
123.0352 C6H4FN2+ 1 123.0353 -0.51
125.0509 C6H6FN2+ 1 125.051 -0.74
128.0507 C6H7FNO+ 1 128.0506 0.4
129.0451 C8H5N2+ 1 129.0447 2.75
133.0401 C7H5N2O+ 1 133.0396 3.54
135.0352 C7H4FN2+ 1 135.0353 -0.76
135.0554 C7H7N2O+ 1 135.0553 0.6
136.0433 C7H5FN2+ 1 136.0431 1.27
136.0557 C8H7FN+ 1 136.0557 -0.18
137.051 C7H6FN2+ 1 137.051 0.27
139.0302 C6H4FN2O+ 1 139.0302 -0.2
143.0605 C9H7N2+ 1 143.0604 0.6
144.0557 C8H6N3+ 1 144.0556 0.74
145.0398 C8H5N2O+ 1 145.0396 1.18
149.0512 C8H6FN2+ 1 149.051 1.73
150.0592 C8H7FN2+ 1 150.0588 2.61
151.0305 C7H4FN2O+ 1 151.0302 1.54
151.0666 C8H8FN2+ 1 151.0666 -0.15
153.0459 C7H6FN2O+ 1 153.0459 0.15
154.0408 C6H5FN3O+ 2 154.0411 -1.92
155.0614 C7H8FN2O+ 1 155.0615 -1.02
156.0557 C9H6N3+ 1 156.0556 0.43
157.0635 C9H7N3+ 1 157.0634 0.33
158.0715 C9H8N3+ 1 158.0713 1.43
160.0505 C8H6N3O+ 1 160.0505 -0.49
160.0872 C9H10N3+ 1 160.0869 1.48
162.0588 C9H7FN2+ 1 162.0588 0.01
163.0302 C8H4FN2O+ 1 163.0302 -0.05
163.0667 C9H8FN2+ 1 163.0666 0.47
164.0381 C8H5FN2O+ 1 164.038 0.29
164.0619 C8H7FN3+ 2 164.0619 0.23
165.0459 C8H6FN2O+ 1 165.0459 0.26
166.0537 C8H7FN2O+ 1 166.0537 0.29
166.0777 C13H10+ 2 166.0777 -0.31
170.0715 C10H8N3+ 1 170.0713 1.33
172.087 C10H10N3+ 1 172.0869 0.27
176.062 C14H8+ 2 176.0621 -0.41
177.0464 C9H6FN2O+ 1 177.0459 3.01
177.0697 C9H8FN3+ 2 177.0697 0.3
178.0421 C13H6O+ 2 178.0413 4.46
178.0537 C9H7FN2O+ 1 178.0537 0.15
178.0775 C9H9FN3+ 2 178.0775 0.05
179.0499 C10H8FO2+ 2 179.0503 -1.87
179.0616 C9H8FN2O+ 1 179.0615 0.18
181.041 C8H6FN2O2+ 1 181.0408 1.2
182.0723 C8H9FN3O+ 2 182.0724 -0.86
184.0505 C10H6N3O+ 1 184.0505 -0.32
184.0873 C11H10N3+ 2 184.0869 1.88
185.0586 C10H7N3O+ 1 185.0584 1.06
186.0663 C10H8N3O+ 1 186.0662 0.6
187.0614 C9H7N4O+ 1 187.0614 -0.47
187.0741 C10H9N3O+ 1 187.074 0.46
190.0407 C9H5FN3O+ 3 190.0411 -2.19
190.0777 C15H10+ 2 190.0777 -0.17
191.0489 C9H6FN3O+ 2 191.0489 -0.37
191.0616 C10H8FN2O+ 1 191.0615 0.22
192.0567 C9H7FN3O+ 2 192.0568 -0.29
192.0691 C10H9FN2O+ 2 192.0693 -1.21
192.093 C10H11FN3+ 2 192.0932 -0.74
194.0723 C9H9FN3O+ 2 194.0724 -0.65
196.0288 C8H5FN2O3+ 1 196.0279 4.84
197.0818 C11H9N4+ 1 197.0822 -1.79
198.0657 C11H8N3O+ 1 198.0662 -2.31
199.0616 C10H7N4O+ 1 199.0614 0.67
199.0979 C11H11N4+ 1 199.0978 0.59
200.0694 C10H8N4O+ 1 200.0693 0.54
200.0823 C11H10N3O+ 3 200.0818 2.56
201.0776 C10H9N4O+ 3 201.0771 2.35
202.0413 C15H6O+ 2 202.0413 -0.18
202.0775 C11H9FN3+ 1 202.0775 -0.06
203.0853 C11H10FN3+ 1 203.0853 -0.23
204.057 C15H8O+ 2 204.057 -0.03
205.0647 C15H9O+ 2 205.0648 -0.3
205.1011 C11H12FN3+ 1 205.101 0.5
206.0726 C15H10O+ 2 206.0726 -0.27
206.0841 C14H10N2+ 2 206.0838 1.02
207.0811 C15H11O+ 3 207.0804 3.28
207.093 C11H12FN2O+ 1 207.0928 0.74
209.0361 C9H6FN2O3+ 1 209.0357 1.74
210.066 C12H8N3O+ 1 210.0662 -0.94
211.0978 C12H11N4+ 1 211.0978 -0.01
212.0458 C11H6N3O2+ 3 212.0455 1.83
212.1055 C12H12N4+ 1 212.1056 -0.56
213.0771 C11H9N4O+ 1 213.0771 0.06
214.0851 C8H11FN4O2+ 2 214.0861 -4.6
214.0975 C12H12N3O+ 1 214.0975 0.24
215.0489 C11H6FN3O+ 1 215.0489 -0.29
217.0884 C11H10FN4+ 1 217.0884 -0.1
218.0727 C11H9FN3O+ 2 218.0724 1.25
218.0963 C11H11FN4+ 1 218.0962 0.29
219.0803 C11H10FN3O+ 1 219.0802 0.4
220.0882 C11H11FN3O+ 1 220.0881 0.83
223.0515 C10H8FN2O3+ 1 223.0513 0.78
224.0468 C14H8O3+ 2 224.0468 0.2
227.0927 C12H11N4O+ 2 227.0927 0.06
227.1293 C13H15N4+ 2 227.1291 0.65
228.1003 C12H12N4O+ 1 228.1006 -1.28
229.1085 C12H13N4O+ 2 229.1084 0.45
230.036 C11H5FN3O2+ 2 230.036 -0.05
230.0558 C11H8N3O3+ 1 230.056 -1.08
230.0727 C12H9FN3O+ 2 230.0724 1.19
231.0816 C14H12FO2+ 1 231.0816 0.24
232.0518 C11H7FN3O2+ 1 232.0517 0.47
234.1039 C12H13FN3O+ 1 234.1037 0.65
236.0469 C15H8O3+ 2 236.0468 0.48
237.0672 C11H10FN2O3+ 1 237.067 0.73
245.0668 C11H9N4O3+ 1 245.0669 -0.31
247.099 C12H12FN4O+ 2 247.099 0.22
247.1345 C13H16FN4+ 1 247.1354 -3.28
248.047 C11H7FN3O3+ 1 248.0466 1.63
250.0624 C11H9FN3O3+ 1 250.0622 0.58
255.0873 C13H11N4O2+ 1 255.0877 -1.18
255.1246 C14H15N4O+ 2 255.124 2.32
258.0673 C13H9FN3O2+ 1 258.0673 -0.12
259.1355 C14H16FN4+ 1 259.1354 0.42
260.0829 C13H11FN3O2+ 1 260.083 -0.12
264.0782 C12H11FN3O3+ 1 264.0779 1.15
273.0981 C13H13N4O3+ 1 273.0982 -0.28
275.0938 C13H12FN4O2+ 1 275.0939 -0.26
275.1304 C14H16FN4O+ 1 275.1303 0.67
276.0781 C13H11FN3O3+ 1 276.0779 0.85
278.0936 C13H13FN3O3+ 1 278.0935 0.12
291.0892 C13H12FN4O3+ 1 291.0888 1.36
293.1046 C13H14FN4O3+ 1 293.1044 0.56
301.1294 C15H17N4O3+ 1 301.1295 -0.49
303.1242 C15H16FN4O2+ 1 303.1252 -3.14
321.1359 C15H18FN4O3+ 1 321.1357 0.48
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
68.0494 521671.4 19
70.0651 4098471.4 156
83.0605 70848.5 2
84.0683 81273.9 3
99.0354 50587.2 1
105.0447 64881.3 2
114.0351 173608 6
117.0448 226488 8
122.0401 172534.7 6
123.0352 93761.7 3
125.0509 42893 1
128.0507 385185 14
129.0451 299418.1 11
133.0401 47979.8 1
135.0352 171603.5 6
135.0554 795037.8 30
136.0433 394003.8 15
136.0557 86733 3
137.051 933400.4 35
139.0302 53646.7 2
143.0605 56702.1 2
144.0557 71635.3 2
145.0398 326945.3 12
149.0512 661989.2 25
150.0592 53723.9 2
151.0305 710899 27
151.0666 244450.2 9
153.0459 432346.3 16
154.0408 56441.1 2
155.0614 348110.5 13
156.0557 1216519.3 46
157.0635 266062.3 10
158.0715 197921.7 7
160.0505 50821.8 1
160.0872 58468.1 2
162.0588 72329.6 2
163.0302 220180.2 8
163.0667 282961.7 10
164.0381 205186.1 7
164.0619 244490.9 9
165.0459 577722.1 22
166.0537 76234.6 2
166.0777 289443.9 11
170.0715 58324.2 2
172.087 311335.6 11
175.0539 310198.2556 11
176.062 2393096 91
177.0464 337051.2 12
177.0697 3278318 125
178.0421 353404.5 13
178.0537 1765850.9 67
178.0775 1572113.5 60
179.0499 701775.6 26
179.0616 5524343.6 211
180.0569 2405279.199 92
180.0931 283950.635 10
181.041 84698.3 3
182.0723 183702.8 7
184.0505 299907.6 11
184.0873 95403.6 3
185.0586 190255.4 7
186.0663 3052292.6 116
187.0614 253351.4 9
187.0741 74767.1 2
188.062 464685.6109 17
190.0407 84410.8 3
190.0777 795699.3 30
191.0489 178690.3 6
191.0616 258558.9 9
191.0855 410831.8121 15
192.0567 904284.6 34
192.0691 470081.9 18
192.093 186072.5 7
194.0723 99248.8 3
196.0288 50086 1
197.0818 68538.5 2
198.0657 73676.6 2
199.0616 282462.5 10
199.0979 309453 11
200.0694 496109.8 18
200.0823 52668.6 2
201.0776 93745.4 3
202.0413 162270.8 6
202.0775 69187.8 2
203.0853 79694.8 3
204.057 15422343.8 590
205.0647 7799299.4 298
205.1011 898016.3 34
206.0726 10422604.1 399
206.0841 528751.1 20
207.0811 49236.9 1
207.093 72144.8 2
208.0883 363583.0251 13
209.0361 550228.7 21
210.066 67708.5 2
211.0978 166888.2 6
212.0458 201416.6 7
212.1055 302287.6 11
213.0771 221928.4 8
214.0851 99041.6 3
214.0975 169359.9 6
215.0489 68357.5 2
217.0884 199119.6 7
218.0727 210265 8
218.0963 207578.1 7
219.0803 88414.3 3
220.0882 406741.7 15
223.0515 324931.6 12
224.0468 1783188.2 68
227.0927 719485 27
227.1293 281979.4 10
228.1003 63474.9 2
229.1085 615841.5 23
230.036 198663.7 7
230.0558 290793.8 11
230.0727 909435.1 34
231.0816 56517.2 2
232.0518 15572024.8 596
234.1039 1929950 73
236.0469 471426.3 18
237.0672 213782.9 8
245.0668 77082.2 2
247.099 87772.8 3
247.1345 80311.6 3
248.047 208209.6 7
250.0624 26089245.5 999
255.0873 358940.1 13
255.1246 201384.4 7
258.0673 1498301.2 57
259.1355 302413.2 11
260.0829 103010.8 3
264.0782 443120.4 16
273.0981 411113.7 15
275.0938 711397.7 27
275.1304 501549.8 19
276.0781 2258660.7 86
278.0936 227560.2 8
291.0892 52744.7 2
293.1046 1983926 75
301.1294 688214.3 26
303.1242 471022.6 18
321.1359 10075864.1 385
//
