ACCESSION: MSBNK-Athens_Univ-AU103504
RECORD_TITLE: Sarafloxacin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
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-1-ylquinoline-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H17F2N3O3
CH$EXACT_MASS: 385.1237978
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 5.0 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$FOCUSED_ION: BASE_PEAK 360.1716
MS$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 2.0.2
PK$SPLASH: splash10-000i-0009000000-be757d6bc548f7ae632e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
171.0911 C11H11N2+ 5 171.0917 -3.33
189.0822 C11H10FN2+ 5 189.0823 -0.08
270.0957 C16H12F2N2+ 13 270.0963 -2.43
273.0837 C15H11F2N2O+ 9 273.0834 1.17
285.0866 C18H11N3O+ 11 285.0897 -10.65
291.1153 C15H16FN2O3+ 10 291.1139 4.6
292.0903 C16H14F2O3+ 11 292.0906 -0.86
292.1281 C17H18F2O2+ 9 292.1269 3.89
299.0991 C17H13F2N2O+ 9 299.099 0.18
300.1027 C17H15FNO3+ 9 300.103 -1.16
312.1299 C18H16F2N3+ 6 312.1307 -2.57
320.0852 C20H13FO3+ 7 320.0843 2.83
320.1212 C16H16F2N3O2+ 9 320.1205 2.01
338.0915 C18H13FN3O3+ 3 338.0935 -5.96
340.123 C19H17FN2O3+ 3 340.1218 3.61
348.1152 C17H16F2N3O3+ 3 348.1154 -0.5
366.1263 C20H17FN3O3+ 1 366.1248 3.94
367.1293 C20H18FN3O3+ 1 367.1327 -9.2
368.1202 C20H16F2N3O2+ 1 368.1205 -0.89
369.124 C19[13]CH16F2N3O2+ 1 369.1244 -1.12
386.1313 C20H18F2N3O3+ 1 386.1311 0.67
387.1361 C19[13]CH18F2N3O3+ 1 387.135 2.88
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
171.0911 360 15
189.0822 984 41
270.0957 1188 50
273.0837 304 12
285.0866 500 21
291.1153 300 12
292.0903 412 17
292.1281 688 29
299.0991 1524 64
300.1027 532 22
312.1299 476 20
320.0852 736 31
320.1212 664 28
338.0915 788 33
340.123 464 19
348.1152 1328 56
366.1263 2936 124
367.1293 892 37
368.1202 6488 275
369.124 1292 54
386.1313 23508 999
387.1361 4628 196
//
