ACCESSION: MSBNK-Athens_Univ-AU103501
RECORD_TITLE: Sarafloxacin; LC-ESI-QTOF; MS2; CE: Ramp 23.3-35.0 eV; R=35000; [M+H]+
DATE: 2015.06.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1035
CH$NAME: Sarafloxacin
CH$NAME: 6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H17F2N3O3
CH$EXACT_MASS: 385.1238
CH$SMILES: c1cc(ccc1n2cc(c(=O)c3c2cc(c(c3)F)N4CCNCC4)C(=O)O)F
CH$IUPAC: InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)
CH$LINK: CAS
98105-99-8
CH$LINK: PUBCHEM
CID:56208
CH$LINK: INCHIKEY
XBHBWNFJWIASRO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
50727
CH$LINK: COMPTOX
DTXSID8048494
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.3-35.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 360.1736
MS$FOCUSED_ION: PRECURSOR_M/Z 386.1311
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-000i-0009000000-d47328df5ce72c290c73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
270.0985 C15H14N2O3+ 12 270.0999 -5.35
285.0864 C16H11F2N2O+ 11 285.0834 10.5
292.1264 C17H18F2O2+ 8 292.1269 -1.87
299.1014 C17H13F2N2O+ 9 299.099 7.74
300.1035 C17H15FNO3+ 10 300.103 1.54
322.137 C16H18F2N3O2+ 5 322.1362 2.52
340.1285 C19H16F2N3O+ 3 340.1256 8.57
342.1439 C19H18F2N3O+ 1 342.1412 7.76
343.1474 C17H18FN5O2+ 3 343.1439 10.1
348.1174 C17H16F2N3O3+ 3 348.1154 5.65
366.1276 C20H17FN3O3+ 1 366.1248 7.52
367.1299 C20H18FN3O3+ 1 367.1327 -7.49
368.123 C20H16F2N3O2+ 1 368.1205 6.71
369.1239 C20H17F2N3O2+ 1 369.1283 -12.01
386.1346 C20H18F2N3O3+ 1 386.1311 9.16
387.1373 C18H18FN5O4+ 2 387.1337 9.32
388.1389 C19H18F2N4O3+ 1 388.1341 12.29
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
270.0985 1172 5
285.0864 1704 8
292.1264 1284 6
299.1014 16208 80
300.1035 3344 16
322.137 2132 10
340.1285 1212 6
342.1439 16720 83
343.1474 3980 19
348.1174 1552 7
366.1276 6968 34
367.1299 1880 9
368.123 18580 92
369.1239 5260 26
386.1346 200800 999
387.1373 57768 287
388.1389 6352 31
//
