ACCESSION: MSBNK-Eawag-EQ362002
RECORD_TITLE: Sarafloxacin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3620
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$EXACT_MASS: 385.12380
CH$SMILES: C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 4.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 386.1304
MS$FOCUSED_ION: PRECURSOR_M/Z 386.1311
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-000f-0019000000-353fd43b65bf2b9df386
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.1
70.0651 C4H8N+ 1 70.0651 -0.51
258.0722 C15H10F2NO+ 2 258.0725 -1.11
267.0931 C16H12FN2O+ 2 267.0928 0.98
272.0752 C15H10F2N2O+ 2 272.0756 -1.33
273.0832 C15H11F2N2O+ 2 273.0834 -0.57
279.0932 C17H12FN2O+ 2 279.0928 1.26
280.088 C16H11FN3O+ 4 280.0881 -0.1
281.0882 C17H11F2N2+ 1 281.0885 -0.89
285.0833 C16H11F2N2O+ 2 285.0834 -0.23
293.0957 C17H12FN3O+ 3 293.0959 -0.76
294.1035 C17H13FN3O+ 3 294.1037 -0.77
297.082 C20H10FN2+ 2 297.0823 -0.92
299.0991 C20H12FN2+ 2 299.0979 4.1
313.1021 C17H13F2N3O+ 3 313.1021 -0.1
322.1352 C19H17FN3O+ 2 322.135 0.44
325.0781 C18H11F2N2O2+ 1 325.0783 -0.65
325.1152 C19H15F2N2O+ 1 325.1147 1.4
340.1257 C19H16F2N3O+ 1 340.1256 0.34
342.1413 C19H18F2N3O+ 1 342.1412 0.1
343.0891 C18H13F2N2O3+ 1 343.0889 0.71
366.1257 C20H17FN3O3+ 1 366.1248 2.25
368.1206 C20H16F2N3O2+ 1 368.1205 0.33
386.131 C20H18F2N3O3+ 1 386.1311 -0.09
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
58.0651 166930.3 3
70.0651 656430 13
258.0722 137180.2 2
267.0931 122700.4 2
272.0752 185361 3
273.0832 359915.5 7
279.0932 103521.2 2
280.088 70919.8 1
281.0882 216688.6 4
285.0833 1891383 38
293.0957 300499.2 6
294.1035 340894.8 7
297.082 130828.7 2
299.0991 20270272 416
313.1021 54429.1 1
322.1352 6897565 141
325.0781 77830 1
325.1152 274087.4 5
340.1257 1275854.2 26
342.1413 48610460 999
343.0891 196476.7 4
366.1257 127186.5 2
368.1206 20365064 418
386.131 42641544 876
//
