ACCESSION: MSBNK-Eawag-EQ307802
RECORD_TITLE: Enoxacin; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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-0039000000-c8fb064ca8dcd22fd051
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.65
205.0648 C15H9O+ 2 205.0648 0.19
206.0725 C15H10O+ 2 206.0726 -0.42
206.0842 C14H10N2+ 2 206.0838 1.89
207.0932 C11H12FN2O+ 1 207.0928 1.6
208.0881 C10H11FN3O+ 2 208.0881 0.06
220.0877 C11H11FN3O+ 2 220.0881 -1.71
221.0956 C11H12FN3O+ 2 221.0959 -1.23
228.1003 C12H12N4O+ 1 228.1006 -1.28
229.1085 C12H13N4O+ 2 229.1084 0.58
232.0516 C11H7FN3O2+ 2 232.0517 -0.48
234.1038 C12H13FN3O+ 1 234.1037 0.44
250.0627 C11H9FN3O3+ 1 250.0622 1.94
257.1397 C14H17N4O+ 2 257.1397 0.16
277.146 C14H18FN4O+ 1 277.1459 0.3
278.0938 C13H13FN3O3+ 1 278.0935 0.77
301.1302 C15H17N4O3+ 1 301.1295 2.14
303.1245 C15H16FN4O2+ 1 303.1252 -2.08
321.1358 C15H18FN4O3+ 1 321.1357 0.14
323.1395 C14H18FN5O3+ 1 323.1388 2.11
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
70.0651 737458.5 5
205.0648 1153501.5 8
206.0725 2857544.5 22
206.0842 212712.2 1
207.0932 239856.6 1
208.0881 772698.5 5
220.0877 337354.8 2
221.0956 217722.9 1
228.1003 258178.8 1
229.1085 2440662.7 18
232.0516 262994.3 2
234.1038 17075469.4 131
250.0627 174453.5 1
257.1397 16963787.2 131
277.146 14653864.2 113
278.0938 1014406 7
301.1302 726111.1 5
303.1245 5457214.6 42
321.1358 129236297.7 999
323.1395 189619.8 1
//
