ACCESSION: MSBNK-Eawag-EA023213
RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 232
CH$NAME: Norfloxacin
CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H18FN3O3
CH$EXACT_MASS: 319.1332
CH$SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N3CCNCC3
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$LINK: KEGG
C06687
CH$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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 320.1415
MS$FOCUSED_ION: PRECURSOR_M/Z 320.1405
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-001i-0970000000-06c84236dac00c44e42e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.08
58.065 C3H8N+ 1 58.0651 -1.48
70.0652 C4H8N+ 1 70.0651 0.92
89.0387 C7H5+ 2 89.0386 0.82
92.0493 C6H6N+ 1 92.0495 -1.47
103.0542 C8H7+ 2 103.0542 -0.36
107.0292 C7H4F+ 1 107.0292 0.52
109.0448 C7H6F+ 1 109.0448 0.32
110.0402 C6H5FN+ 1 110.0401 1.24
115.0543 C9H7+ 2 115.0542 0.46
116.0495 C8H6N+ 1 116.0495 0.47
117.0573 C8H7N+ 1 117.0573 0.34
122.04 C7H5FN+ 1 122.0401 -0.03
128.0496 C9H6N+ 1 128.0495 0.66
129.0574 C9H7N+ 1 129.0573 0.85
130.0652 C9H8N+ 1 130.0651 0.73
131.0604 C8H7N2+ 1 131.0604 0.12
132.0244 C8H3FN+ 1 132.0244 -0.03
133.0448 C9H6F+ 1 133.0448 0.26
134.0401 C8H5FN+ 1 134.0401 0.2
134.06 C8H8NO+ 1 134.06 -0.3
135.0479 C8H6FN+ 1 135.0479 0.53
136.0558 C8H7FN+ 1 136.0557 0.49
137.0272 C7H4FNO+ 1 137.0271 0.49
137.0512 C7H6FN2+ 1 137.051 1.95
137.0636 C8H8FN+ 1 137.0635 0.66
140.0494 C10H6N+ 1 140.0495 -0.54
142.0651 C10H8N+ 1 142.0651 -0.25
143.0604 C9H7N2+ 1 143.0604 0.32
143.073 C10H9N+ 1 143.073 0.41
144.0445 C9H6NO+ 1 144.0444 0.48
144.0556 C8H6N3+ 1 144.0556 -0.03
144.0806 C10H10N+ 1 144.0808 -1.08
146.0402 C9H5FN+ 1 146.0401 1.07
147.0483 C9H6FN+ 1 147.0479 2.8
148.0558 C9H7FN+ 1 148.0557 0.65
149.051 C8H6FN2+ 1 149.051 0.18
149.0635 C9H8FN+ 1 149.0635 -0.06
150.0354 C8H5FNO+ 1 150.035 2.61
150.0586 C8H7FN2+ 1 150.0588 -1.25
150.0714 C9H9FN+ 1 150.0714 0.31
151.0427 C8H6FNO+ 1 151.0428 -0.42
151.0665 C8H8FN2+ 1 151.0666 -0.55
152.0507 C8H7FNO+ 1 152.0506 0.34
152.0745 C8H9FN2+ 1 152.0744 0.47
155.0605 C10H7N2+ 1 155.0604 0.49
156.0683 C10H8N2+ 1 156.0682 0.64
157.0761 C10H9N2+ 1 157.076 0.48
158.0603 C10H8NO+ 1 158.06 1.64
159.0919 C10H11N2+ 1 159.0917 1.42
160.0434 C9H5FN2+ 1 160.0431 1.58
160.0558 C10H7FN+ 1 160.0557 0.66
161.0273 C9H4FNO+ 1 161.0271 0.66
161.051 C9H6FN2+ 1 161.051 0.54
161.0636 C10H8FN+ 1 161.0635 0.44
162.0351 C9H5FNO+ 1 162.035 0.5
162.0588 C9H7FN2+ 1 162.0588 0.07
162.0716 C10H9FN+ 1 162.0714 1.33
163.0428 C9H6FNO+ 1 163.0428 0.35
163.0667 C9H8FN2+ 1 163.0666 0.41
163.0788 C10H10FN+ 1 163.0792 -2.57
164.0507 C9H7FNO+ 1 164.0506 0.68
164.0747 C9H9FN2+ 1 164.0744 1.6
165.046 C8H6FN2O+ 1 165.0459 0.62
165.0582 C9H8FNO+ 1 165.0584 -1.48
165.0824 C9H10FN2+ 1 165.0823 0.83
167.0606 C11H7N2+ 1 167.0604 1.05
169.0169 C7H4FNO3+ 1 169.017 -0.37
169.076 C11H9N2+ 1 169.076 -0.32
170.0712 C10H8N3+ 1 170.0713 -0.43
170.0838 C11H10N2+ 1 170.0838 -0.53
171.0552 C10H7N2O+ 1 171.0553 -0.4
171.0918 C11H11N2+ 1 171.0917 0.5
172.0556 C11H7FN+ 1 172.0557 -0.84
172.0755 C11H10NO+ 1 172.0757 -1.11
173.0509 C10H6FN2+ 1 173.051 -0.36
174.0351 C10H5FNO+ 1 174.035 0.76
174.0589 C10H7FN2+ 1 174.0588 0.93
175.0303 C9H4FN2O+ 1 175.0302 0.7
175.0667 C10H8FN2+ 1 175.0666 0.61
176.0509 C10H7FNO+ 1 176.0506 1.66
176.0745 C10H9FN2+ 1 176.0744 0.3
177.0457 C9H6FN2O+ 1 177.0459 -0.78
177.0585 C10H8FNO+ 1 177.0584 0.26
177.0823 C10H10FN2+ 1 177.0823 0.49
178.0537 C9H7FN2O+ 1 178.0537 0.27
178.0663 C10H9FNO+ 1 178.0663 0.06
179.0615 C9H8FN2O+ 1 179.0615 0.07
179.0745 C10H10FNO+ 1 179.0741 2.38
179.0981 C10H12FN2+ 1 179.0979 0.82
180.0453 C9H7FNO2+ 1 180.0455 -1.24
181.0759 C12H9N2+ 1 181.076 -0.58
182.0713 C11H8N3+ 1 182.0713 0.09
182.0842 C9H11FN2O+ 2 182.085 -4.19
183.0553 C11H7N2O+ 1 183.0553 -0.21
183.0792 C11H9N3+ 1 183.0791 0.33
183.0919 C12H11N2+ 1 183.0917 1.18
184.0632 C11H8N2O+ 1 184.0631 0.57
184.0867 C11H10N3+ 1 184.0869 -1.38
185.071 C11H9N2O+ 1 185.0709 0.54
186.0588 C11H7FN2+ 1 186.0588 0.33
187.0667 C11H8FN2+ 1 187.0666 0.52
188.0381 C10H5FN2O+ 1 188.038 0.25
188.0507 C11H7FNO+ 1 188.0506 0.49
188.0747 C11H9FN2+ 1 188.0744 1.39
189.0457 C10H6FN2O+ 1 189.0459 -0.78
189.0824 C11H10FN2+ 1 189.0823 0.78
190.0299 C10H5FNO2+ 1 190.0299 0.04
190.0537 C10H7FN2O+ 1 190.0537 0.09
190.0664 C11H9FNO+ 1 190.0663 0.64
190.09 C11H11FN2+ 1 190.0901 -0.25
191.0616 C10H8FN2O+ 1 191.0615 0.48
191.0742 C11H10FNO+ 1 191.0741 0.71
191.0984 C11H12FN2+ 1 191.0979 2.34
192.0696 C10H9FN2O+ 1 192.0693 1.39
192.0818 C11H11FNO+ 1 192.0819 -0.72
193.0536 C10H8FNO2+ 1 193.0534 1.3
193.077 C10H10FN2O+ 1 193.0772 -0.71
195.0327 C9H6FNO3+ 1 195.0326 0.35
196.0872 C12H10N3+ 2 196.0869 1.15
197.0486 C9H8FNO3+ 1 197.0483 1.76
197.0711 C12H9N2O+ 2 197.0709 0.82
197.0948 C12H11N3+ 1 197.0947 0.46
197.1081 C13H13N2+ 2 197.1073 4.19
198.0664 C11H8N3O+ 2 198.0662 0.92
198.0789 C12H10N2O+ 2 198.0788 0.89
198.1027 C12H12N3+ 1 198.1026 0.59
199.0494 C11H7N2O2+ 1 199.0502 -3.99
199.075 C8H10FN3O2+ 3 199.0752 -1.04
199.0871 C12H11N2O+ 2 199.0866 2.77
201.0824 C12H10FN2+ 1 201.0823 0.83
202.0294 C11H5FNO2+ 2 202.0299 -2.54
202.0536 C11H7FN2O+ 1 202.0537 -0.61
202.09 C12H11FN2+ 1 202.0901 -0.58
203.0616 C11H8FN2O+ 1 203.0615 0.55
203.0982 C12H12FN2+ 1 203.0979 1.27
204.0694 C11H9FN2O+ 1 204.0693 0.38
204.1059 C12H13FN2+ 1 204.1057 0.6
205.0772 C11H10FN2O+ 1 205.0772 0.4
206.085 C11H11FN2O+ 1 206.085 -0.16
207.0561 C10H8FN2O2+ 2 207.0564 -1.46
207.0928 C11H12FN2O+ 1 207.0928 0.11
210.0659 C12H8N3O+ 1 210.0662 -1.52
210.1025 C13H12N3+ 1 210.1026 -0.49
211.0871 C13H11N2O+ 2 211.0866 2.18
211.1106 C13H13N3+ 2 211.1104 0.81
212.0822 C12H10N3O+ 3 212.0818 1.61
213.102 C13H13N2O+ 1 213.1022 -1.26
215.0254 C11H4FN2O2+ 1 215.0251 1.06
215.0615 C12H8FN2O+ 1 215.0615 0.1
215.0978 C13H12FN2+ 1 215.0979 -0.39
216.0329 C11H5FN2O2+ 1 216.033 -0.08
216.07 C12H9FN2O+ 1 216.0693 3.18
217.0409 C11H6FN2O2+ 1 217.0408 0.54
217.0773 C12H10FN2O+ 1 217.0772 0.56
218.0485 C11H7FN2O2+ 2 218.0486 -0.67
218.062 C12H9FNO2+ 1 218.0612 3.93
218.0852 C12H11FN2O+ 1 218.085 0.77
219.0565 C11H8FN2O2+ 1 219.0564 0.4
219.0927 C12H12FN2O+ 2 219.0928 -0.31
221.0722 C11H10FN2O2+ 1 221.0721 0.62
223.0639 C11H10FNO3+ 1 223.0639 0.03
224.0455 C12H6N3O2+ 2 224.0455 0.17
224.0822 C13H10N3O+ 3 224.0818 1.39
224.1189 C14H14N3+ 3 224.1182 2.97
225.0532 C12H7N3O2+ 1 225.0533 -0.48
225.0899 C10H12FN3O2+ 3 225.0908 -3.8
225.1264 C14H15N3+ 3 225.126 1.6
226.061 C12H8N3O2+ 1 226.0611 -0.41
226.0975 C13H12N3O+ 2 226.0975 0.18
226.1335 C14H16N3+ 1 226.1339 -1.52
227.0823 C13H11N2O2+ 2 227.0815 3.33
230.0487 C12H7FN2O2+ 1 230.0486 0.36
230.1086 C13H13FN3+ 1 230.1088 -1.01
231.0567 C12H8FN2O2+ 1 231.0564 0.99
232.0644 C12H9FN2O2+ 1 232.0643 0.53
233.1079 C13H14FN2O+ 2 233.1085 -2.22
235.0517 C11H8FN2O3+ 1 235.0513 1.33
238.0614 C13H8N3O2+ 3 238.0611 1.42
238.1341 C15H16N3+ 2 238.1339 0.78
243.0567 C13H8FN2O2+ 1 243.0564 1.23
245.0723 C13H10FN2O2+ 1 245.0721 1.01
249.0671 C12H10FN2O3+ 1 249.067 0.53
252.0766 C14H10N3O2+ 2 252.0768 -0.45
253.0848 C14H11N3O2+ 3 253.0846 0.96
254.0925 C14H12N3O2+ 3 254.0924 0.42
254.1288 C15H16N3O+ 2 254.1288 0.16
258.1396 C15H17FN3+ 1 258.1401 -1.87
259.0876 C14H12FN2O2+ 1 259.0877 -0.63
263.0824 C16H11N2O2+ 2 263.0815 3.48
272.0825 C14H11FN3O2+ 1 272.083 -1.77
272.1032 C14H14N3O3+ 1 272.103 0.93
274.0987 C14H13FN3O2+ 2 274.0986 0.4
282.1241 C16H16N3O2+ 2 282.1237 1.41
292.1098 C14H15FN3O3+ 1 292.1092 2.14
302.1289 C16H17FN3O2+ 1 302.1299 -3.28
PK$NUM_PEAK: 196
PK$PEAK: m/z int. rel.int.
56.0495 9641.9 4
58.065 4160.9 2
70.0652 17031.5 8
89.0387 11319.7 5
92.0493 6860 3
103.0542 7290.9 3
107.0292 5762.4 2
109.0448 27379.5 13
110.0402 7453.2 3
115.0543 15457.7 7
116.0495 56725.9 28
117.0573 15922.1 7
122.04 24894.9 12
128.0496 22798.9 11
129.0574 8118.6 4
130.0652 54969.8 27
131.0604 17984.3 8
132.0244 8026.5 3
133.0448 14536.2 7
134.0401 43413.2 21
134.06 15665.8 7
135.0479 88172.4 43
136.0558 100716.1 49
137.0272 14939.9 7
137.0512 13659.5 6
137.0636 12337.6 6
140.0494 13160.1 6
142.0651 11307.7 5
143.0604 30591.3 15
143.073 11351.9 5
144.0445 19438.9 9
144.0556 17784.9 8
144.0806 6940.8 3
146.0402 19351.8 9
147.0483 8009 3
148.0558 223828.8 110
149.051 27804.6 13
149.0635 27527.1 13
150.0354 8273.9 4
150.0586 10230.2 5
150.0714 22251 11
151.0427 29829.3 14
151.0665 15938.5 7
152.0507 15921.4 7
152.0745 162452.4 80
155.0605 70266 34
156.0683 90369.7 44
157.0761 45474.1 22
158.0603 15270.8 7
159.0919 4049.4 2
160.0434 7408.8 3
160.0558 19734.9 9
161.0273 23118.2 11
161.051 51094.1 25
161.0636 57037.6 28
162.0351 95665.1 47
162.0588 37340.1 18
162.0716 27520.5 13
163.0428 61178.7 30
163.0667 99261.8 49
163.0788 6950.7 3
164.0507 62359.9 30
164.0747 4964.4 2
165.046 26858.9 13
165.0582 7784.9 3
165.0824 92115.5 45
167.0606 18171.4 8
169.0169 4838 2
169.076 34432.6 17
170.0712 24024.4 11
170.0838 11333.8 5
171.0552 14374.9 7
171.0918 56997.3 28
172.0556 6813.9 3
172.0755 8732.8 4
173.0509 17280.8 8
174.0351 12016.5 5
174.0589 57431.9 28
175.0303 11333.5 5
175.0667 161719.8 79
176.0509 52590.6 26
176.0745 358632.8 177
177.0457 5295.4 2
177.0585 50043.2 24
177.0823 30394.9 15
178.0537 35916.6 17
178.0663 36894.8 18
179.0615 80581.4 39
179.0745 10152.6 5
179.0981 58637.7 28
180.0453 4201.4 2
181.0759 8905.6 4
182.0713 11874.6 5
182.0842 5100.5 2
183.0553 13541.8 6
183.0792 11899.2 5
183.0919 18043.7 8
184.0632 38086.4 18
184.0867 3696.9 1
185.071 109175 53
186.0588 10926.9 5
187.0667 91191.7 45
188.0381 70687.4 34
188.0507 25503.3 12
188.0747 16267.9 8
189.0457 61829.4 30
189.0824 809028.4 400
190.0299 5475.6 2
190.0537 26192.6 12
190.0664 56544 27
190.09 13801.3 6
191.0616 122762.2 60
191.0742 14085 6
191.0984 17400 8
192.0696 16435.5 8
192.0818 4413.2 2
193.0536 13366.5 6
193.077 19144.7 9
195.0327 21118.5 10
196.0872 29749.7 14
197.0486 7451.6 3
197.0711 13530.7 6
197.0948 19580.3 9
197.1081 5061.1 2
198.0664 27281.7 13
198.0789 22595.2 11
198.1027 32119.9 15
199.0494 3035.9 1
199.075 3747.2 1
199.0871 8757.7 4
201.0824 10325.7 5
202.0294 4302.5 2
202.0536 10760.4 5
202.09 6919.9 3
203.0616 645720.6 319
203.0982 94734.8 46
204.0694 75563.3 37
204.1059 108240.3 53
205.0772 301376.4 149
206.085 5117.2 2
207.0561 6634.1 3
207.0928 26534.1 13
210.0659 7243.3 3
210.1025 22686 11
211.0871 4817.8 2
211.1106 55353.8 27
212.0822 11696.5 5
213.102 7023.8 3
215.0254 19315.1 9
215.0615 7964.2 3
215.0978 14683.2 7
216.0329 21734.2 10
216.07 9653.1 4
217.0409 50856.2 25
217.0773 64304.4 31
218.0485 16167.9 7
218.062 4355.3 2
218.0852 49361.2 24
219.0565 11542.3 5
219.0927 45807.2 22
221.0722 6759.8 3
223.0639 18206.9 9
224.0455 16457.4 8
224.0822 16154.7 7
224.1189 4577.8 2
225.0532 12593.8 6
225.0899 11142.6 5
225.1264 5208.9 2
226.061 24537.1 12
226.0975 50919.5 25
226.1335 5646.8 2
227.0823 6712.2 3
230.0487 5205 2
230.1086 14887 7
231.0567 2020228 999
232.0644 9676.7 4
233.1079 31667.6 15
235.0517 10095.4 4
238.0614 12808 6
238.1341 4800.2 2
243.0567 3691.9 1
245.0723 65318.2 32
249.0671 29913.6 14
252.0766 13829.2 6
253.0848 8150.7 4
254.0925 86253.1 42
254.1288 9388.8 4
258.1396 12220.5 6
259.0876 12734.4 6
263.0824 5023.2 2
272.0825 3321.6 1
272.1032 17868.9 8
274.0987 19569.8 9
282.1241 21215.7 10
292.1098 7502.2 3
302.1289 24400.2 12
//
