ACCESSION: MSBNK-UFZ-WANA060325AF82PH
RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0zi0-0960000000-925df568af18afcd304b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0493 C3H6N+ 1 56.0495 -3.25
58.0649 C3H8N+ 1 58.0651 -3.39
70.065 C4H8N+ 1 70.0651 -1.08
109.0449 C7H6F+ 1 109.0448 0.74
116.0496 C8H6N+ 1 116.0495 1.01
122.0402 C7H5FN+ 1 122.0401 1.06
129.0574 C9H7N+ 1 129.0573 0.53
130.0652 C9H8N+ 1 130.0651 0.64
134.0401 C8H5FN+ 1 134.0401 0.46
134.0603 C8H8NO+ 1 134.06 2.07
135.048 C8H6FN+ 1 135.0479 0.8
136.0558 C8H7FN+ 1 136.0557 0.68
137.051 C7H6FN2+ 1 137.051 0.36
143.0604 C9H7N2+ 1 143.0604 0.03
143.0728 C10H9N+ 1 143.073 -1.27
144.0447 C9H6NO+ 1 144.0444 2.08
144.0557 C8H6N3+ 1 144.0556 0.68
146.0398 C9H5FN+ 1 146.0401 -1.73
148.0558 C9H7FN+ 1 148.0557 0.87
149.0512 C8H6FN2+ 1 149.051 1.7
149.0638 C9H8FN+ 1 149.0635 1.68
150.0589 C8H7FN2+ 1 150.0588 0.97
150.0711 C9H9FN+ 1 150.0714 -1.59
151.0431 C8H6FNO+ 1 151.0428 1.91
155.0606 C10H7N2+ 1 155.0604 1.53
156.0684 C10H8N2+ 1 156.0682 1.03
157.0762 C10H9N2+ 1 157.076 1.3
158.0602 C10H8NO+ 1 158.06 1.04
160.0557 C10H7FN+ 1 160.0557 -0.04
161.0512 C9H6FN2+ 1 161.051 1.4
161.0638 C10H8FN+ 1 161.0635 1.66
162.0352 C9H5FNO+ 1 162.035 1.24
162.059 C9H7FN2+ 1 162.0588 1.21
162.0718 C10H9FN+ 1 162.0714 2.51
163.0429 C9H6FNO+ 1 163.0428 0.96
163.0668 C9H8FN2+ 1 163.0666 1.3
164.0508 C9H7FNO+ 1 164.0506 1.33
167.0604 C11H7N2+ 1 167.0604 -0.13
169.0767 C11H9N2+ 2 169.076 4.03
171.0551 C10H7N2O+ 1 171.0553 -1.22
171.0915 C11H11N2+ 1 171.0917 -1.09
172.0761 C11H10NO+ 2 172.0757 2.14
174.0588 C10H7FN2+ 1 174.0588 0.2
175.0668 C10H8FN2+ 1 175.0666 1.33
176.0507 C10H7FNO+ 1 176.0506 0.66
176.0746 C10H9FN2+ 1 176.0744 1.06
177.0585 C10H8FNO+ 1 177.0584 0.57
177.0824 C10H10FN2+ 1 177.0823 0.97
178.0539 C9H7FN2O+ 1 178.0537 1.1
178.0665 C10H9FNO+ 1 178.0663 1.08
178.0904 C10H11FN2+ 1 178.0901 1.74
179.0617 C9H8FN2O+ 1 179.0615 1.27
184.0632 C11H8N2O+ 1 184.0631 0.63
185.0711 C11H9N2O+ 1 185.0709 0.88
186.0588 C11H7FN2+ 1 186.0588 -0.12
187.0667 C11H8FN2+ 1 187.0666 0.79
188.0508 C11H7FNO+ 1 188.0506 1.06
189.0461 C10H6FN2O+ 1 189.0459 1.07
189.0825 C11H10FN2+ 1 189.0823 1.11
190.0536 C10H7FN2O+ 1 190.0537 -0.37
190.0665 C11H9FNO+ 1 190.0663 1.06
190.0902 C11H11FN2+ 1 190.0901 0.63
191.0617 C10H8FN2O+ 1 191.0615 0.75
191.0741 C11H10FNO+ 1 191.0741 0.26
192.0694 C10H9FN2O+ 1 192.0693 0.2
192.0825 C11H11FNO+ 1 192.0819 2.96
197.0702 C12H9N2O+ 1 197.0709 -3.53
198.0661 C11H8N3O+ 1 198.0662 -0.41
198.0788 C12H10N2O+ 1 198.0788 0.42
198.1026 C12H12N3+ 1 198.1026 -0.07
199.0869 C12H11N2O+ 2 199.0866 1.42
202.054 C11H7FN2O+ 1 202.0537 1.46
202.0905 C12H11FN2+ 1 202.0901 2.32
203.0617 C11H8FN2O+ 1 203.0615 0.93
204.0695 C11H9FN2O+ 1 204.0693 0.79
204.1059 C12H13FN2+ 1 204.1057 0.89
205.0773 C11H10FN2O+ 1 205.0772 0.64
206.0853 C11H11FN2O+ 1 206.085 1.61
207.0933 C11H12FN2O+ 1 207.0928 2.2
211.1101 C13H13N3+ 1 211.1104 -1.49
212.0821 C12H10N3O+ 3 212.0818 1.37
213.1025 C13H13N2O+ 2 213.1022 1.14
215.0981 C13H12FN2+ 1 215.0979 0.99
216.0698 C12H9FN2O+ 1 216.0693 1.95
217.0774 C12H10FN2O+ 1 217.0772 1.18
218.0851 C12H11FN2O+ 1 218.085 0.55
219.093 C12H12FN2O+ 1 219.0928 0.63
226.0978 C13H12N3O+ 3 226.0975 1.31
227.1056 C13H13N3O+ 3 227.1053 1.11
230.0851 C13H11FN2O+ 1 230.085 0.4
231.0566 C12H8FN2O2+ 1 231.0564 0.7
233.1086 C13H14FN2O+ 1 233.1085 0.61
245.0718 C13H10FN2O2+ 2 245.0721 -1.08
249.0675 C12H10FN2O3+ 1 249.067 2.05
254.0919 C14H12N3O2+ 1 254.0924 -2.05
302.131 C16H17FN3O2+ 1 302.1299 3.56
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
56.0493 5401.8 36
58.0649 2433 16
70.065 13461.8 91
109.0449 4713.6 32
116.0496 9359.9 63
122.0402 4436.6 30
129.0574 3816.6 25
130.0652 12614.9 85
134.0401 5305.8 36
134.0603 3009.1 20
135.048 14661.5 99
136.0558 15303.9 104
137.051 2440.7 16
143.0604 4792.2 32
143.0728 2729.3 18
144.0447 5295.1 36
144.0557 4340.6 29
146.0398 2499.9 17
148.0558 25074.8 170
149.0512 4103.7 27
149.0638 5083.7 34
150.0589 2673 18
150.0711 2596.2 17
151.0431 4395.3 29
155.0606 7478.1 50
156.0684 20830.5 141
157.0762 10557 71
158.0602 4307.9 29
160.0557 3046.6 20
161.0512 5439.5 37
161.0638 4895.9 33
162.0352 21376.8 145
162.059 5604.8 38
162.0718 2632.5 17
163.0429 29762 202
163.0668 17180.7 116
164.0508 21289.8 144
167.0604 6415.6 43
169.0767 3256.6 22
171.0551 2300.6 15
171.0915 2516.7 17
172.0761 4387.2 29
174.0588 4348.5 29
175.0668 27397.8 186
176.0507 14029.5 95
176.0746 97117.9 660
177.0585 14679.5 99
177.0824 9844.6 66
178.0539 13317.3 90
178.0665 12772.9 86
178.0904 1314.5 8
179.0617 10100.9 68
184.0632 13057.6 88
185.0711 38256.1 260
186.0588 4639.3 31
187.0667 17595.5 119
188.0508 6912.6 47
189.0461 11514.1 78
189.0825 30919.7 210
190.0536 8708.2 59
190.0665 17372.1 118
190.0902 2672.2 18
191.0617 43452.9 295
191.0741 13386.6 91
192.0694 4383.8 29
192.0825 1490.3 10
197.0702 1999.2 13
198.0661 5606.1 38
198.0788 6035.5 41
198.1026 2238 15
199.0869 1490.9 10
202.054 1538.6 10
202.0905 2218.2 15
203.0617 146806.8 999
204.0695 32146.8 218
204.1059 19371.8 131
205.0773 133533.1 908
206.0853 4647.3 31
207.0933 2220.2 15
211.1101 1816.2 12
212.0821 3122.1 21
213.1025 2393.5 16
215.0981 2596.2 17
216.0698 1652 11
217.0774 14887.7 101
218.0851 20425.4 138
219.093 19975.2 135
226.0978 8609.7 58
227.1056 1243.8 8
230.0851 1106.1 7
231.0566 89429.4 608
233.1086 21492.1 146
245.0718 2197.4 14
249.0675 3256.7 22
254.0919 3412 23
302.131 1392 9
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