ACCESSION: MSBNK-Eawag-EA023204
RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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: C16H18FN3O3
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
CH$LINK: COMPTOX
DTXSID7037680
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$SPLASH: splash10-0udi-0069000000-d5c4d2c4b68d5f6d03a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 0.94
70.0652 C4H8N+ 1 70.0651 0.35
177.0827 C10H10FN2+ 1 177.0823 2.75
192.0817 C11H11FNO+ 2 192.0819 -1.03
201.1028 C12H13N2O+ 2 201.1022 2.99
203.0619 C11H8FN2O+ 1 203.0615 1.93
204.0696 C11H9FN2O+ 1 204.0693 1.07
205.0775 C11H10FN2O+ 1 205.0772 1.57
206.0852 C11H11FN2O+ 1 206.085 0.91
207.093 C11H12FN2O+ 1 207.0928 0.83
213.102 C13H13N2O+ 1 213.1022 -1.08
215.0984 C13H12FN2+ 1 215.0979 2.17
219.0929 C12H12FN2O+ 1 219.0928 0.51
220.1005 C12H13FN2O+ 2 220.1006 -0.74
223.0625 C14H9NO2+ 1 223.0628 -1.03
226.0979 C13H12N3O+ 3 226.0975 1.64
227.1058 C13H13N3O+ 3 227.1053 2.32
228.1135 C13H14N3O+ 3 228.1131 1.76
231.0561 C12H8FN2O2+ 2 231.0564 -1.61
231.0925 C13H12FN2O+ 2 231.0928 -1.46
233.1087 C13H14FN2O+ 1 233.1085 1
241.1209 C14H15N3O+ 1 241.121 -0.26
247.1118 C13H14FN3O+ 2 247.1115 1.17
248.1201 C13H15FN3O+ 2 248.1194 3.16
254.1287 C15H16N3O+ 2 254.1288 -0.19
256.1446 C12H19FN3O2+ 2 256.1456 -3.99
259.0881 C14H12FN2O2+ 1 259.0877 1.57
259.1238 C15H16FN2O+ 1 259.1241 -1.26
274.0983 C14H13FN3O2+ 1 274.0986 -1.14
274.1353 C15H17FN3O+ 1 274.135 0.96
276.1506 C15H19FN3O+ 1 276.1507 -0.24
277.0975 C14H14FN2O3+ 1 277.0983 -2.95
282.1236 C16H16N3O2+ 2 282.1237 -0.47
300.1357 C16H18N3O3+ 1 300.1343 4.64
302.1302 C16H17FN3O2+ 1 302.1299 0.82
320.1405 C16H19FN3O3+ 1 320.1405 -0.02
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
58.0652 16329 1
70.0652 71396.5 5
177.0827 16348.3 1
192.0817 45690.3 3
201.1028 28390.8 2
203.0619 84786.1 6
204.0696 194808.9 15
205.0775 378395.8 30
206.0852 119167.6 9
207.093 108828.1 8
213.102 29204.7 2
215.0984 53177.6 4
219.0929 712358.4 57
220.1005 44243.9 3
223.0625 13759 1
226.0979 22161.4 1
227.1058 142282.8 11
228.1135 118458.2 9
231.0561 85386.3 6
231.0925 30308 2
233.1087 4830840.6 392
241.1209 36541.4 2
247.1118 33209 2
248.1201 36698.1 2
254.1287 28833.9 2
256.1446 1004042.2 81
259.0881 52283.7 4
259.1238 32611.3 2
274.0983 44621 3
274.1353 243969 19
276.1506 3069004.7 249
277.0975 18172.8 1
282.1236 491842.7 39
300.1357 86946.2 7
302.1302 12284522.7 999
320.1405 4069193.6 330
//
