MassBank Record: EA023210



 Norfloxacin; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023210
RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 232

CH$NAME: Norfloxacin CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H18F1N3O3 CH$EXACT_MASS: 319.1332 CH$SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N3CCNCC3 CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) CH$LINK: CAS 70458-96-7 CH$LINK: KEGG C06687 CH$LINK: PUBCHEM CID:4539 CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4380
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 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 4.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 320.1415 MS$FOCUSED_ION: PRECURSOR_M/Z 320.1405 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$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0udi-0059000000-dd2ee816e5228385835d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0651 C3H8N+ 1 58.0651 -0.96 70.0652 C4H8N+ 1 70.0651 1.06 185.0713 C11H9N2O+ 2 185.0709 2.06 191.0615 C10H8FN2O+ 1 191.0615 0.12 192.0692 C10H9FN2O+ 1 192.0693 -0.85 192.0824 C11H11FNO+ 1 192.0819 2.71 201.1026 C12H13N2O+ 2 201.1022 1.79 203.0616 C11H8FN2O+ 1 203.0615 0.5 204.0695 C11H9FN2O+ 1 204.0693 0.72 205.0773 C11H10FN2O+ 1 205.0772 0.84 206.0853 C11H11FN2O+ 1 206.085 1.25 207.0929 C11H12FN2O+ 1 207.0928 0.2 212.0822 C12H10N3O+ 3 212.0818 1.47 213.1025 C13H13N2O+ 2 213.1022 1.22 215.098 C13H12FN2+ 1 215.0979 0.64 218.0853 C12H11FN2O+ 1 218.085 1.55 219.093 C12H12FN2O+ 1 219.0928 0.7 220.1008 C12H13FN2O+ 1 220.1006 0.67 226.0978 C13H12N3O+ 3 226.0975 1.6 227.1055 C13H13N3O+ 2 227.1053 0.65 228.1133 C13H14N3O+ 2 228.1131 0.75 230.0847 C16H10N2+ 2 230.0838 3.83 231.0566 C12H8FN2O2+ 1 231.0564 0.77 231.0929 C13H12FN2O+ 1 231.0928 0.49 233.1088 C13H14FN2O+ 1 233.1085 1.38 241.1209 C14H15N3O+ 2 241.121 -0.06 245.1086 C14H14FN2O+ 1 245.1085 0.5 247.1118 C13H14FN3O+ 2 247.1115 1 248.1197 C13H15FN3O+ 2 248.1194 1.22 254.0925 C14H12N3O2+ 2 254.0924 0.18 254.1283 C15H16N3O+ 1 254.1288 -1.84 256.1446 C12H19FN3O2+ 2 256.1456 -3.83 259.0882 C14H12FN2O2+ 1 259.0877 1.81 259.1244 C15H16FN2O+ 1 259.1241 1.09 274.099 C14H13FN3O2+ 2 274.0986 1.24 274.135 C15H17FN3O+ 1 274.135 0.12 276.1509 C15H19FN3O+ 1 276.1507 0.92 282.1237 C16H16N3O2+ 2 282.1237 -0.01 300.1341 C16H18N3O3+ 1 300.1343 -0.73 302.1298 C16H17FN3O2+ 1 302.1299 -0.34 320.1407 C16H19FN3O3+ 1 320.1405 0.7 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 58.0651 8052.8 1 70.0652 37678.9 4 185.0713 8775.2 1 191.0615 10660.8 1 192.0692 10546.2 1 192.0824 18890.9 2 201.1026 15586.7 2 203.0616 52684.6 6 204.0695 93580.1 12 205.0773 207386.1 27 206.0853 76425.2 10 207.0929 51565.3 6 212.0822 10363.1 1 213.1025 19080.4 2 215.098 26896.7 3 218.0853 14018.8 1 219.093 405505.2 53 220.1008 23310.8 3 226.0978 25093.4 3 227.1055 88729.4 11 228.1133 77044.3 10 230.0847 11350.5 1 231.0566 50455.6 6 231.0929 22931.4 3 233.1088 2579328.6 338 241.1209 15344 2 245.1086 16087.9 2 247.1118 21381.4 2 248.1197 18777.7 2 254.0925 13078.7 1 254.1283 17638 2 256.1446 551232.8 72 259.0882 29134.8 3 259.1244 25814.2 3 274.099 17919.1 2 274.135 128474.2 16 276.1509 1770559.7 232 282.1237 315480.2 41 300.1341 66377.7 8 302.1298 7620255.2 999 320.1407 2623890 343 //