ACCESSION: MSBNK-UFZ-WANA0603237762PH
RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.239 min
MS$FOCUSED_ION: BASE_PEAK 320.1411
MS$FOCUSED_ION: PRECURSOR_M/Z 320.1405
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4081422
MS$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$SPLASH: splash10-0pc0-0690000000-e70cc147610ec33b44af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0493 C3H6N+ 1 56.0495 -3.32
58.0649 C3H8N+ 1 58.0651 -4.64
70.065 C4H8N+ 1 70.0651 -1.08
71.0731 C4H9N+ 1 71.073 2.09
109.0449 C7H6F+ 1 109.0448 0.6
116.0496 C8H6N+ 1 116.0495 1.47
122.0401 C7H5FN+ 1 122.0401 0.06
129.0576 C9H7N+ 1 129.0573 2.18
130.0652 C9H8N+ 1 130.0651 0.41
134.0402 C8H5FN+ 1 134.0401 0.8
134.0601 C8H8NO+ 1 134.06 0.48
135.0479 C8H6FN+ 1 135.0479 0.12
136.0559 C8H7FN+ 1 136.0557 1.24
137.051 C7H6FN2+ 1 137.051 0.13
143.0606 C9H7N2+ 1 143.0604 1.74
143.0731 C10H9N+ 1 143.073 1.19
144.0444 C9H6NO+ 1 144.0444 0.17
144.0554 C8H6N3+ 1 144.0556 -1.54
146.0402 C9H5FN+ 1 146.0401 1.2
148.0558 C9H7FN+ 1 148.0557 0.77
149.0513 C8H6FN2+ 1 149.051 2.01
149.0638 C9H8FN+ 1 149.0635 1.68
150.059 C8H7FN2+ 1 150.0588 1.48
150.0718 C9H9FN+ 1 150.0714 3.09
151.043 C8H6FNO+ 1 151.0428 1.4
155.0604 C10H7N2+ 1 155.0604 0.16
156.0683 C10H8N2+ 1 156.0682 0.64
157.076 C10H9N2+ 1 157.076 0.14
158.0601 C10H8NO+ 1 158.06 0.36
160.0561 C10H7FN+ 1 160.0557 2.44
161.0511 C9H6FN2+ 1 161.051 1.11
161.0638 C10H8FN+ 1 161.0635 1.48
162.0352 C9H5FNO+ 1 162.035 1.71
162.059 C9H7FN2+ 1 162.0588 1.68
162.0716 C10H9FN+ 1 162.0714 1.38
163.043 C9H6FNO+ 1 163.0428 1.24
163.0668 C9H8FN2+ 1 163.0666 1.2
163.0789 C10H10FN+ 1 163.0792 -1.9
164.0507 C9H7FNO+ 1 164.0506 0.77
167.0604 C11H7N2+ 1 167.0604 0.42
169.0758 C11H9N2+ 1 169.076 -1.47
171.0556 C10H7N2O+ 2 171.0553 1.99
171.0917 C11H11N2+ 1 171.0917 0.34
172.0758 C11H10NO+ 1 172.0757 0.55
174.0588 C10H7FN2+ 1 174.0588 0.37
175.0668 C10H8FN2+ 1 175.0666 1.24
176.0508 C10H7FNO+ 1 176.0506 0.92
176.0746 C10H9FN2+ 1 176.0744 0.89
177.0586 C10H8FNO+ 1 177.0584 0.66
177.0823 C10H10FN2+ 1 177.0823 0.2
178.0539 C9H7FN2O+ 1 178.0537 1.36
178.0663 C10H9FNO+ 1 178.0663 0.23
178.0908 C10H11FN2+ 1 178.0901 3.88
179.0616 C9H8FN2O+ 1 179.0615 0.5
179.0744 C10H10FNO+ 1 179.0741 1.68
184.0633 C11H8N2O+ 2 184.0631 1.21
185.0711 C11H9N2O+ 1 185.0709 0.88
186.0591 C11H7FN2+ 1 186.0588 1.94
187.0667 C11H8FN2+ 1 187.0666 0.46
188.0507 C11H7FNO+ 1 188.0506 0.58
189.0459 C10H6FN2O+ 1 189.0459 0.19
189.0824 C11H10FN2+ 1 189.0823 0.95
190.0537 C10H7FN2O+ 1 190.0537 0.19
190.0665 C11H9FNO+ 1 190.0663 1.22
190.0903 C11H11FN2+ 1 190.0901 1.11
191.0617 C10H8FN2O+ 1 191.0615 0.75
191.0741 C11H10FNO+ 1 191.0741 0.02
192.0697 C10H9FN2O+ 1 192.0693 1.71
192.082 C11H11FNO+ 1 192.0819 0.18
197.0711 C12H9N2O+ 1 197.0709 0.57
198.0665 C11H8N3O+ 2 198.0662 1.51
198.0787 C12H10N2O+ 1 198.0788 -0.12
198.103 C12H12N3+ 3 198.1026 1.93
199.0741 C11H9N3O+ 1 199.074 0.67
199.0872 C12H11N2O+ 2 199.0866 2.95
200.0816 C11H10N3O+ 1 200.0818 -1.23
202.0536 C11H7FN2O+ 2 202.0537 -0.66
202.0901 C12H11FN2+ 1 202.0901 -0.1
203.0617 C11H8FN2O+ 1 203.0615 0.93
204.0695 C11H9FN2O+ 1 204.0693 0.71
204.106 C12H13FN2+ 1 204.1057 1.27
205.0773 C11H10FN2O+ 1 205.0772 0.64
206.085 C11H11FN2O+ 1 206.085 0.2
206.0976 C12H13FNO+ 1 206.0976 0.04
207.0929 C11H12FN2O+ 1 207.0928 0.28
211.1107 C13H13N3+ 3 211.1104 1.61
212.0818 C12H10N3O+ 1 212.0818 -0.36
213.1022 C13H13N2O+ 1 213.1022 -0.08
215.0977 C13H12FN2+ 1 215.0979 -0.85
216.0685 C12H9FN2O+ 2 216.0693 -3.77
217.0773 C12H10FN2O+ 1 217.0772 0.55
218.0851 C12H11FN2O+ 1 218.085 0.55
219.0929 C12H12FN2O+ 1 219.0928 0.56
225.0897 C13H11N3O+ 1 225.0897 -0.05
226.0977 C13H12N3O+ 2 226.0975 0.9
226.1341 C14H16N3+ 2 226.1339 0.93
227.106 C10H14FN3O2+ 3 227.1065 -1.98
228.1127 C13H14N3O+ 1 228.1131 -2.04
230.0848 C13H11FN2O+ 2 230.085 -0.93
231.0566 C12H8FN2O2+ 1 231.0564 0.7
233.1086 C13H14FN2O+ 1 233.1085 0.54
245.0723 C13H10FN2O2+ 1 245.0721 0.85
249.0672 C12H10FN2O3+ 1 249.067 0.7
253.0844 C14H11N3O2+ 1 253.0846 -0.68
254.0925 C14H12N3O2+ 3 254.0924 0.41
254.129 C15H16N3O+ 2 254.1288 0.74
256.1446 C15H18N3O+ 2 256.1444 0.74
259.0874 C14H12FN2O2+ 1 259.0877 -1.28
272.1027 C14H14N3O3+ 1 272.103 -1.1
282.124 C16H16N3O2+ 2 282.1237 1.22
292.1093 C14H15FN3O3+ 1 292.1092 0.23
300.1349 C16H18N3O3+ 1 300.1343 2.06
302.1297 C16H17FN3O2+ 1 302.1299 -0.68
320.1403 C16H19FN3O3+ 1 320.1405 -0.65
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
56.0493 6886.1 32
58.0649 3513.9 16
70.065 17440.4 81
71.0731 1119.1 5
109.0449 1606.6 7
116.0496 5950.2 27
122.0401 1816.4 8
129.0576 1225.8 5
130.0652 5475.4 25
134.0402 1961.7 9
134.0601 1450.4 6
135.0479 7308 34
136.0559 9639.6 45
137.051 1746.8 8
143.0606 2995.4 14
143.0731 1405.3 6
144.0444 5843.2 27
144.0554 1654.9 7
146.0402 1219.1 5
148.0558 12616.9 59
149.0513 3199.7 14
149.0638 2402.4 11
150.059 2105.8 9
150.0718 2840.1 13
151.043 2000 9
155.0604 3165 14
156.0683 13701.1 64
157.076 8934.2 41
158.0601 3132.1 14
160.0561 1834.2 8
161.0511 2491.4 11
161.0638 3420.6 16
162.0352 11288 52
162.059 3827.4 17
162.0716 2189.8 10
163.043 19552.9 91
163.0668 15340.2 71
163.0789 1596.3 7
164.0507 20188.1 94
167.0604 3096.9 14
169.0758 2029.6 9
171.0556 1960.4 9
171.0917 3746.1 17
172.0758 8551 40
174.0588 2190.2 10
175.0668 12784.7 59
176.0508 8466.7 39
176.0746 83399.6 390
177.0586 9102.2 42
177.0823 10838.7 50
178.0539 10668.1 49
178.0663 10681.3 49
178.0908 1933.5 9
179.0616 10565.9 49
179.0744 2050.7 9
184.0633 11470.2 53
185.0711 50087 234
186.0591 3569 16
187.0667 17806.2 83
188.0507 8265.4 38
189.0459 8464 39
189.0824 19062.3 89
190.0537 8767.9 41
190.0665 19374.2 90
190.0903 2229 10
191.0617 48590.8 227
191.0741 18115.2 84
192.0697 6897.3 32
192.082 2899.4 13
197.0711 1375.6 6
198.0665 6162.9 28
198.0787 7057.2 33
198.103 2917.9 13
199.0741 3201.7 14
199.0872 2154 10
200.0816 2443 11
202.0536 2206.1 10
202.0901 3618.3 16
203.0617 138894 650
204.0695 62081.5 290
204.106 29269.6 137
205.0773 213423.4 999
206.085 12120.3 56
206.0976 1535.9 7
207.0929 6045.5 28
211.1107 3156 14
212.0818 4136.4 19
213.1022 7876.3 36
215.0977 5851.6 27
216.0685 2626.9 12
217.0773 13675.6 64
218.0851 30325.7 141
219.0929 45286.6 211
225.0897 1374.3 6
226.0977 11994.6 56
226.1341 1795.3 8
227.106 3638.2 17
228.1127 3576.1 16
230.0848 1428.6 6
231.0566 89080.1 416
233.1086 89491.6 418
245.0723 2660.5 12
249.0672 2701.4 12
253.0844 1369.6 6
254.0925 9123.5 42
254.129 2034.2 9
256.1446 1269.4 5
259.0874 2009 9
272.1027 1900.5 8
282.124 6634.9 31
292.1093 1671.2 7
300.1349 2244.9 10
302.1297 11026.9 51
320.1403 5896.8 27
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