ACCESSION: MSBNK-UFZ-WANA060313D9F1PH
RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Norfloxacin
CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H18FN3O3
CH$EXACT_MASS: 319.133219656
CH$SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
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$LINK: CHEBI
100246
CH$LINK: KEGG
D00210
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.133 min
MS$FOCUSED_ION: BASE_PEAK 320.1416
MS$FOCUSED_ION: PRECURSOR_M/Z 320.1405
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3012993.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-001i-0091000000-c773d6c4711c661396d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.94
58.0651 C3H8N+ 1 58.0651 -1.13
70.0652 C4H8N+ 1 70.0651 1
164.0511 C9H7FNO+ 1 164.0506 2.86
172.0765 C11H10NO+ 2 172.0757 4.47
177.083 C10H10FN2+ 1 177.0823 4.37
185.0712 C11H9N2O+ 2 185.0709 1.21
187.0663 C11H8FN2+ 1 187.0666 -1.48
191.0619 C10H8FN2O+ 1 191.0615 1.91
191.0746 C11H10FNO+ 1 191.0741 2.86
192.0696 C10H9FN2O+ 1 192.0693 1.44
192.0822 C11H11FNO+ 1 192.0819 1.66
198.0668 C8H9FN3O2+ 3 198.0673 -2.79
199.0742 C11H9N3O+ 2 199.074 0.9
199.0863 C12H11N2O+ 1 199.0866 -1.41
201.1028 C12H13N2O+ 2 201.1022 2.8
203.0621 C11H8FN2O+ 1 203.0615 2.68
204.0699 C11H9FN2O+ 1 204.0693 2.9
205.0777 C11H10FN2O+ 1 205.0772 2.75
206.0856 C11H11FN2O+ 1 206.085 3.05
207.0934 C11H12FN2O+ 1 207.0928 2.82
212.0829 C9H11FN3O2+ 2 212.083 -0.29
213.1029 C10H14FN2O2+ 2 213.1034 -2.09
214.0977 C12H12N3O+ 2 214.0975 1.15
215.0986 C13H12FN2+ 1 215.0979 3.12
217.0772 C12H10FN2O+ 1 217.0772 0.27
218.0853 C12H11FN2O+ 1 218.085 1.18
219.0934 C12H12FN2O+ 1 219.0928 2.72
220.1014 C12H13FN2O+ 1 220.1006 3.48
227.1058 C13H13N3O+ 3 227.1053 2.33
227.1194 C11H16FN2O2+ 1 227.119 1.59
228.1137 C10H15FN3O2+ 3 228.1143 -2.35
230.0861 C13H11FN2O+ 1 230.085 4.66
231.0568 C12H8FN2O2+ 1 231.0564 1.38
231.0937 C13H12FN2O+ 1 231.0928 3.66
233.1091 C13H14FN2O+ 1 233.1085 2.66
241.1216 C11H16FN3O2+ 3 241.1221 -2.18
245.1096 C14H14FN2O+ 1 245.1085 4.55
247.112 C13H14FN3O+ 2 247.1115 1.7
248.1202 C13H15FN3O+ 2 248.1194 3.24
256.1451 C12H19FN3O2+ 2 256.1456 -1.95
259.0883 C14H12FN2O2+ 1 259.0877 2.14
259.1243 C15H16FN2O+ 1 259.1241 0.69
274.1357 C15H17FN3O+ 1 274.135 2.59
276.1514 C15H19FN3O+ 1 276.1507 2.59
277.0986 C14H14FN2O3+ 1 277.0983 0.93
282.1242 C16H16N3O2+ 2 282.1237 1.59
300.1354 C16H18N3O3+ 1 300.1343 3.62
302.1306 C16H17FN3O2+ 1 302.1299 2.19
320.1411 C16H19FN3O3+ 1 320.1405 1.77
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
56.0494 2833.7 5
58.0651 4243.6 8
70.0652 21696.3 42
164.0511 1318.7 2
172.0765 2721.8 5
177.083 2646.4 5
185.0712 2711.3 5
187.0663 1256.2 2
191.0619 5281.7 10
191.0746 5201.7 10
192.0696 3680.4 7
192.0822 3541.5 6
198.0668 1749.2 3
199.0742 1354.7 2
199.0863 1250.6 2
201.1028 3655.5 7
203.0621 15477.5 30
204.0699 32627.1 63
205.0777 68735.2 133
206.0856 18533.1 35
207.0934 14369.5 27
212.0829 2849.2 5
213.1029 6686.7 12
214.0977 1940.9 3
215.0986 7575 14
217.0772 1997.1 3
218.0853 4159.3 8
219.0934 86844.6 168
220.1014 5473.2 10
227.1058 19194.1 37
227.1194 1658.8 3
228.1137 15032.1 29
230.0861 2379.7 4
231.0568 2593 5
231.0937 3182.1 6
233.1091 514304.2 999
241.1216 2446.9 4
245.1096 3026.2 5
247.112 3350 6
248.1202 3336.2 6
256.1451 80131.4 155
259.0883 3822.9 7
259.1243 3000.2 5
274.1357 17521.3 34
276.1514 178042.3 345
277.0986 3259.8 6
282.1242 8978.1 17
300.1354 3653.6 7
302.1306 97175.8 188
320.1411 64355.6 125
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