ACCESSION: MSBNK-UFZ-WANA0603213166PH
RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-0kai-0290000000-3c968d458b558e6ad663
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0493 C3H6N+ 1 56.0495 -3.86
58.065 C3H8N+ 1 58.0651 -2.27
70.065 C4H8N+ 1 70.0651 -1.63
71.0729 C4H9N+ 1 71.073 -0.7
116.0497 C8H6N+ 1 116.0495 2.13
130.0653 C9H8N+ 1 130.0651 1.46
135.048 C8H6FN+ 1 135.0479 0.91
136.0558 C8H7FN+ 1 136.0557 0.79
143.0604 C9H7N2+ 1 143.0604 0.14
144.0445 C9H6NO+ 1 144.0444 0.6
148.0558 C9H7FN+ 1 148.0557 0.36
149.0632 C9H8FN+ 1 149.0635 -2.52
155.0601 C10H7N2+ 1 155.0604 -1.62
156.0681 C10H8N2+ 1 156.0682 -0.34
157.0763 C10H9N2+ 1 157.076 1.5
158.0602 C10H8NO+ 1 158.06 1.04
161.0513 C9H6FN2+ 1 161.051 1.87
162.0352 C9H5FNO+ 1 162.035 1.52
162.0713 C10H9FN+ 1 162.0714 -0.51
163.0429 C9H6FNO+ 1 163.0428 0.68
163.0667 C9H8FN2+ 1 163.0666 0.36
163.0795 C10H10FN+ 1 163.0792 2.12
164.0508 C9H7FNO+ 1 164.0506 0.96
167.0598 C11H7N2+ 1 167.0604 -3.15
169.0754 C11H9N2+ 1 169.076 -3.46
171.0551 C10H7N2O+ 1 171.0553 -1.4
171.0919 C11H11N2+ 1 171.0917 1.23
172.0757 C11H10NO+ 1 172.0757 0.1
175.0669 C10H8FN2+ 1 175.0666 1.42
176.0507 C10H7FNO+ 1 176.0506 0.4
176.0745 C10H9FN2+ 1 176.0744 0.54
177.0586 C10H8FNO+ 1 177.0584 0.66
177.0823 C10H10FN2+ 1 177.0823 0.2
178.0538 C9H7FN2O+ 1 178.0537 0.59
178.0663 C10H9FNO+ 1 178.0663 0.23
178.0905 C10H11FN2+ 1 178.0901 2.51
179.0615 C9H8FN2O+ 1 179.0615 -0.01
179.0739 C10H10FNO+ 1 179.0741 -1.31
184.0633 C11H8N2O+ 1 184.0631 0.8
185.071 C11H9N2O+ 1 185.0709 0.55
186.0595 C11H7FN2+ 1 186.0588 4.15
187.0667 C11H8FN2+ 1 187.0666 0.7
188.0506 C11H7FNO+ 1 188.0506 -0.07
189.0459 C10H6FN2O+ 1 189.0459 0.11
189.0823 C11H10FN2+ 1 189.0823 0.22
190.0535 C10H7FN2O+ 2 190.0537 -1.09
190.0663 C11H9FNO+ 1 190.0663 0.42
190.0903 C11H11FN2+ 1 190.0901 1.43
191.0616 C10H8FN2O+ 1 191.0615 0.2
191.0742 C11H10FNO+ 1 191.0741 0.5
192.0691 C10H9FN2O+ 2 192.0693 -1.07
192.0823 C11H11FNO+ 1 192.0819 1.93
198.0664 C11H8N3O+ 2 198.0662 1.21
198.0787 C12H10N2O+ 1 198.0788 -0.12
198.1032 C12H12N3+ 3 198.1026 3.09
199.0743 C11H9N3O+ 2 199.074 1.44
199.0866 C12H11N2O+ 1 199.0866 0.12
200.081 C11H10N3O+ 1 200.0818 -4.28
202.0532 C11H7FN2O+ 2 202.0537 -2.39
202.0903 C12H11FN2+ 1 202.0901 1.34
203.0616 C11H8FN2O+ 1 203.0615 0.56
204.0694 C11H9FN2O+ 1 204.0693 0.34
204.1059 C12H13FN2+ 1 204.1057 0.67
205.0772 C11H10FN2O+ 1 205.0772 0.12
206.085 C11H11FN2O+ 1 206.085 0.2
206.0975 C12H13FNO+ 1 206.0976 -0.18
207.0928 C11H12FN2O+ 1 207.0928 -0.23
211.1102 C13H13N3+ 1 211.1104 -1.13
212.082 C12H10N3O+ 2 212.0818 0.79
213.1024 C13H13N2O+ 2 213.1022 0.64
215.0977 C13H12FN2+ 1 215.0979 -0.99
216.0701 C12H9FN2O+ 1 216.0693 3.58
217.0772 C12H10FN2O+ 1 217.0772 0.05
218.085 C12H11FN2O+ 1 218.085 -0.15
219.0928 C12H12FN2O+ 1 219.0928 -0.07
225.0906 C13H11N3O+ 3 225.0897 4.09
226.0974 C13H12N3O+ 1 226.0975 -0.31
226.1337 C14H16N3+ 1 226.1339 -0.69
227.1056 C13H13N3O+ 3 227.1053 1.11
228.113 C13H14N3O+ 1 228.1131 -0.56
230.0842 C13H11FN2O+ 2 230.085 -3.65
231.0565 C12H8FN2O2+ 1 231.0564 0.31
233.1085 C13H14FN2O+ 2 233.1085 0.02
245.0724 C13H10FN2O2+ 1 245.0721 1.29
249.0667 C12H10FN2O3+ 2 249.067 -1.32
253.0848 C14H11N3O2+ 3 253.0846 1.01
254.0924 C14H12N3O2+ 2 254.0924 0.17
254.1287 C15H16N3O+ 2 254.1288 -0.29
256.1444 C15H18N3O+ 2 256.1444 -0.22
259.0876 C14H12FN2O2+ 1 259.0877 -0.45
272.1026 C14H14N3O3+ 1 272.103 -1.21
274.1343 C15H17FN3O+ 1 274.135 -2.57
276.1509 C15H19FN3O+ 1 276.1507 0.77
282.1237 C16H16N3O2+ 2 282.1237 -0.19
292.1099 C14H15FN3O3+ 1 292.1092 2.43
300.1345 C16H18N3O3+ 1 300.1343 0.84
302.1299 C16H17FN3O2+ 1 302.1299 -0.18
320.1403 C16H19FN3O3+ 1 320.1405 -0.46
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
56.0493 5961.5 22
58.065 3284.9 12
70.065 26438.5 100
71.0729 1311.3 5
116.0497 1911.7 7
130.0653 3399.1 12
135.048 2183.9 8
136.0558 3952.1 15
143.0604 1380.2 5
144.0445 3388.3 12
148.0558 3099.4 11
149.0632 925.1 3
155.0601 1460.6 5
156.0681 4617.7 17
157.0763 5144.6 19
158.0602 1687.4 6
161.0513 2013.3 7
162.0352 2926.4 11
162.0713 1179.3 4
163.0429 7181 27
163.0667 9181.9 35
163.0795 1825.5 6
164.0508 13390.3 51
167.0598 1569 5
169.0754 1444.2 5
171.0551 1661.3 6
171.0919 1867 7
172.0757 9005.1 34
175.0669 5149.4 19
176.0507 6245.2 23
176.0745 40653.9 155
177.0586 5776.5 22
177.0823 10194.6 38
178.0538 4850.7 18
178.0663 5814.9 22
178.0905 2237.1 8
179.0615 7710.2 29
179.0739 1581.8 6
184.0633 9659.2 36
185.071 36146.9 137
186.0595 3110.4 11
187.0667 13699.9 52
188.0506 4950.5 18
189.0459 5142.6 19
189.0823 6276.8 23
190.0535 5445.4 20
190.0663 15333 58
190.0903 2852.6 10
191.0616 36842.5 140
191.0742 19052 72
192.0691 7796.9 29
192.0823 3030.6 11
198.0664 4031.7 15
198.0787 6343.9 24
198.1032 2113.8 8
199.0743 4046.5 15
199.0866 2919.1 11
200.081 1833.1 6
202.0532 1449.1 5
202.0903 2847.7 10
203.0616 103530.4 394
204.0694 82644.4 315
204.1059 23413.5 89
205.0772 261977.7 999
206.085 19862.6 75
206.0975 1274.2 4
207.0928 11750.2 44
211.1102 3252.8 12
212.082 6270.2 23
213.1024 11095.1 42
215.0977 10730.3 40
216.0701 2756.7 10
217.0772 12089.7 46
218.085 33971.1 129
219.0928 84821.9 323
225.0906 1139.8 4
226.0974 11546.2 44
226.1337 2910.4 11
227.1056 8723 33
228.113 9825.7 37
230.0842 1676 6
231.0565 64492.7 245
233.1085 255573 974
245.0724 1891.3 7
249.0667 1308.9 4
253.0848 1859.5 7
254.0924 9255.2 35
254.1287 4411.6 16
256.1444 9671.4 36
259.0876 4820.6 18
272.1026 3341 12
274.1343 2446.2 9
276.1509 7246.5 27
282.1237 18963.2 72
292.1099 2159.3 8
300.1345 7350.3 28
302.1299 39300.9 149
320.1403 20100.3 76
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