ACCESSION: MSBNK-UFZ-WANA0603155BE0PH
RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-001i-0090000000-e3ac6305fde754bf0966
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -2.08
58.0651 C3H8N+ 1 58.0651 -1.2
70.0652 C4H8N+ 1 70.0651 0.78
164.0513 C9H7FNO+ 1 164.0506 4.16
172.0759 C11H10NO+ 1 172.0757 1.36
177.0826 C10H10FN2+ 1 177.0823 2.22
185.0713 C11H9N2O+ 2 185.0709 2.03
187.067 C11H8FN2+ 1 187.0666 2.27
191.0619 C10H8FN2O+ 1 191.0615 1.91
191.0747 C11H10FNO+ 1 191.0741 3.34
192.07 C10H9FN2O+ 1 192.0693 3.19
192.0821 C11H11FNO+ 1 192.0819 1.03
198.0669 C8H9FN3O2+ 3 198.0673 -2.1
199.0742 C11H9N3O+ 2 199.074 1.06
199.0863 C12H11N2O+ 1 199.0866 -1.41
201.1031 C12H13N2O+ 2 201.1022 4.16
203.062 C11H8FN2O+ 1 203.0615 2.6
204.0699 C11H9FN2O+ 1 204.0693 2.53
205.0777 C11H10FN2O+ 1 205.0772 2.6
206.0855 C11H11FN2O+ 1 206.085 2.46
207.0932 C11H12FN2O+ 1 207.0928 1.94
212.0821 C9H11FN3O2+ 3 212.083 -3.96
213.1029 C10H14FN2O2+ 2 213.1034 -2.23
214.0978 C12H12N3O+ 3 214.0975 1.36
215.0985 C13H12FN2+ 1 215.0979 2.69
217.0777 C12H10FN2O+ 1 217.0772 2.66
218.0854 C12H11FN2O+ 1 218.085 2.02
219.0934 C12H12FN2O+ 1 219.0928 2.51
220.1006 C12H13FN2O+ 2 220.1006 -0.33
227.1058 C13H13N3O+ 3 227.1053 2.33
227.1188 C11H16FN2O2+ 2 227.119 -1.03
230.0856 C13H11FN2O+ 1 230.085 2.67
231.057 C12H8FN2O2+ 1 231.0564 2.37
231.0939 C13H12FN2O+ 1 231.0928 4.78
233.109 C13H14FN2O+ 1 233.1085 2.4
241.1217 C11H16FN3O2+ 3 241.1221 -1.81
245.1093 C14H14FN2O+ 1 245.1085 3.56
247.1116 C13H14FN3O+ 2 247.1115 0.16
248.1196 C13H15FN3O+ 2 248.1194 0.78
256.145 C15H18N3O+ 2 256.1444 2.15
259.0886 C14H12FN2O2+ 1 259.0877 3.2
274.1356 C15H17FN3O+ 1 274.135 2.26
276.1513 C15H19FN3O+ 1 276.1507 2.15
277.0987 C14H14FN2O3+ 1 277.0983 1.48
282.1242 C16H16N3O2+ 2 282.1237 1.81
300.1348 C16H18N3O3+ 1 300.1343 1.79
302.1305 C16H17FN3O2+ 1 302.1299 1.98
320.1411 C16H19FN3O3+ 1 320.1405 1.86
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
56.0494 4216 9
58.0651 2631.6 6
70.0652 23044.8 53
164.0513 4264.9 9
172.0759 6631 15
177.0826 5786.9 13
185.0713 12607.3 29
187.067 5122.3 11
191.0619 14129.2 32
191.0747 12215.3 28
192.07 6778.5 15
192.0821 3735.7 8
198.0669 2865.5 6
199.0742 3573.4 8
199.0863 1177.2 2
201.1031 2605.9 6
203.062 42729.7 99
204.0699 62685.5 146
205.0777 170730.5 398
206.0855 23046.4 53
207.0932 14067.2 32
212.0821 4345.6 10
213.1029 10536.5 24
214.0978 1505.4 3
215.0985 10180.5 23
217.0777 5082.8 11
218.0854 16311.3 38
219.0934 91735.9 214
220.1006 3339.1 7
227.1058 14861.7 34
227.1188 2098.4 4
230.0856 3117.1 7
231.057 21744.2 50
231.0939 5211.2 12
233.109 428090.5 999
241.1217 2535.6 5
245.1093 5017.4 11
247.1116 1781.2 4
248.1196 3280.3 7
256.145 31426.9 73
259.0886 5038.9 11
274.1356 8047 18
276.1513 40775.6 95
277.0987 2059.6 4
282.1242 16794 39
300.1348 7210.9 16
302.1305 67884.3 158
320.1411 41631.1 97
//
