ACCESSION: MSBNK-Eawag-EQ307803
RECORD_TITLE: Enoxacin; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-00di-0069000000-6f1cc68c72c995af1700
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0496 C4H6N+ 1 68.0495 2.27
70.0651 C4H8N+ 1 70.0651 -0.08
165.0459 C8H6FN2O+ 1 165.0459 0.38
178.0538 C9H7FN2O+ 1 178.0537 0.77
178.0776 C9H9FN3+ 2 178.0775 0.33
179.0614 C9H8FN2O+ 1 179.0615 -0.77
180.0569 C8H7FN3O+ 2 180.0568 0.52
186.0663 C10H8N3O+ 1 186.0662 0.65
187.0616 C9H7N4O+ 1 187.0614 1.03
192.0694 C10H9FN2O+ 1 192.0693 0.4
200.0693 C10H8N4O+ 1 200.0693 0.19
204.0568 C10H7FN3O+ 2 204.0568 0.26
205.0648 C15H9O+ 2 205.0648 -0.06
206.0726 C15H10O+ 2 206.0726 -0.08
207.0804 C15H11O+ 2 207.0804 -0.1
208.0881 C10H11FN3O+ 2 208.0881 0.35
214.0851 C8H11FN4O2+ 2 214.0861 -4.56
214.0976 C12H12N3O+ 2 214.0975 0.43
215.0932 C11H11N4O+ 3 215.0927 2.2
220.0881 C11H11FN3O+ 1 220.0881 0.15
221.096 C11H12FN3O+ 1 221.0959 0.67
224.0469 C14H8O3+ 2 224.0468 0.29
224.0595 C10H9FN2O3+ 1 224.0592 1.55
228.1007 C12H12N4O+ 2 228.1006 0.43
229.1086 C12H13N4O+ 3 229.1084 1.01
232.0519 C11H7FN3O2+ 1 232.0517 0.73
234.1038 C12H13FN3O+ 1 234.1037 0.53
237.0671 C11H10FN2O3+ 1 237.067 0.39
242.1163 C13H14N4O+ 2 242.1162 0.4
250.0624 C11H9FN3O3+ 1 250.0622 0.58
255.0875 C13H11N4O2+ 2 255.0877 -0.4
255.1245 C14H15N4O+ 2 255.124 1.85
257.1398 C14H17N4O+ 2 257.1397 0.55
258.0668 C13H9FN3O2+ 1 258.0673 -1.9
273.0987 C13H13N4O3+ 1 273.0982 1.77
275.0939 C13H12FN4O2+ 2 275.0939 0
275.13 C14H16FN4O+ 1 275.1303 -1.08
276.0782 C13H11FN3O3+ 1 276.0779 1.14
277.1463 C14H18FN4O+ 1 277.1459 1.21
278.0938 C13H13FN3O3+ 1 278.0935 0.77
283.119 C15H15N4O2+ 2 283.119 0.1
293.1047 C13H14FN4O3+ 1 293.1044 0.77
301.1297 C15H17N4O3+ 1 301.1295 0.71
303.1246 C15H16FN4O2+ 1 303.1252 -1.91
321.1359 C15H18FN4O3+ 1 321.1357 0.58
323.1402 C14H18FN5O3+ 1 323.1388 4.43
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
68.0496 154805.7 1
70.0651 1969882.6 17
165.0459 178928.1 1
178.0538 236197.8 2
178.0776 356316.7 3
179.0614 827823.1 7
180.0569 806008.2 7
186.0663 718931.9 6
187.0616 252970.7 2
192.0694 227780.7 2
200.0693 577109.8 5
204.0568 1427114.3 12
205.0648 8032729 70
206.0726 16974288.2 149
206.0845 1269275.566 11
207.0804 393868.3 3
208.0881 1597480.3 14
214.0851 215717.5 1
214.0976 224176.6 1
215.0932 177785.8 1
220.0881 1137567.7 10
221.096 440146.7 3
224.0469 456696.5 4
224.0595 170774.8 1
228.1007 659219.9 5
229.1086 5269708.3 46
232.0519 4322068.2 38
234.1038 22887510.4 201
237.0671 189982.1 1
242.1163 205220 1
250.0624 6692369.7 58
255.0875 267991.5 2
255.1245 189344.8 1
257.1398 5686160.2 50
258.0668 340326.3 2
273.0987 640743.7 5
275.0939 1696851.2 14
275.13 530102.1 4
276.0782 397126.5 3
277.1463 1173158.7 10
278.0938 1015248.4 8
283.119 442079 3
293.1047 3474790.8 30
301.1297 2123451.1 18
303.1246 4213248.9 37
321.1359 113350108.5 999
323.1402 254398.2 2
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