ACCESSION: MSBNK-Eawag-EA023206
RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$SPLASH: splash10-001i-0491000000-be9683c47fbf7a3cb0ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.46
70.0652 C4H8N+ 1 70.0651 1.49
109.0446 C7H6F+ 1 109.0448 -2.15
116.0496 C8H6N+ 1 116.0495 1.24
130.0654 C9H8N+ 1 130.0651 2.42
135.048 C8H6FN+ 1 135.0479 0.9
136.0559 C8H7FN+ 1 136.0557 1.22
137.0634 C8H8FN+ 1 137.0635 -0.79
143.0605 C9H7N2+ 1 143.0604 0.67
143.0733 C10H9N+ 1 143.073 2.09
144.0451 C9H6NO+ 2 144.0444 4.58
144.056 C8H6N3+ 1 144.0556 2.47
144.0809 C10H10N+ 1 144.0808 0.58
146.04 C9H5FN+ 1 146.0401 -0.3
148.0557 C9H7FN+ 1 148.0557 0.24
149.0511 C8H6FN2+ 1 149.051 0.72
149.0637 C9H8FN+ 1 149.0635 1.08
150.0721 C9H9FN+ 1 150.0714 4.7
151.0428 C8H6FNO+ 1 151.0428 0.31
151.0671 C8H8FN2+ 1 151.0666 3.42
152.0745 C8H9FN2+ 1 152.0744 0.61
155.061 C10H7N2+ 2 155.0604 4.36
156.0683 C10H8N2+ 1 156.0682 0.51
157.0759 C10H9N2+ 1 157.076 -0.73
158.06 C10H8NO+ 1 158.06 -0.07
159.0542 C7H5N5+ 1 159.0539 1.78
159.0922 C10H11N2+ 2 159.0917 3.05
160.0562 C10H7FN+ 1 160.0557 3.22
161.0512 C9H6FN2+ 1 161.051 1.47
161.064 C10H8FN+ 1 161.0635 2.74
162.0354 C9H5FNO+ 1 162.035 2.73
162.0588 C9H7FN2+ 1 162.0588 -0.05
162.0719 C10H9FN+ 1 162.0714 3.25
163.0432 C9H6FNO+ 1 163.0428 2.49
163.0668 C9H8FN2+ 1 163.0666 1.52
163.0796 C10H10FN+ 1 163.0792 2.83
164.0507 C9H7FNO+ 1 164.0506 0.5
165.0449 C11H5N2+ 1 165.0447 1.06
165.0588 C9H8FNO+ 1 165.0584 2.4
165.0825 C9H10FN2+ 1 165.0823 1.38
167.0605 C11H7N2+ 1 167.0604 0.99
169.0762 C11H9N2+ 1 169.076 1.16
170.0711 C10H8N3+ 1 170.0713 -0.96
171.055 C10H7N2O+ 1 171.0553 -1.81
171.0918 C11H11N2+ 1 171.0917 0.91
172.0762 C11H10NO+ 2 172.0757 3.14
174.0591 C10H7FN2+ 1 174.0588 1.79
175.0668 C10H8FN2+ 1 175.0666 0.84
176.0502 C10H7FNO+ 2 176.0506 -2.55
176.0746 C10H9FN2+ 1 176.0744 0.98
177.0582 C10H8FNO+ 1 177.0584 -1.21
177.0823 C10H10FN2+ 1 177.0823 0.15
178.0291 C12H4NO+ 2 178.0287 2.02
178.0536 C9H7FN2O+ 1 178.0537 -0.46
178.0667 C10H9FNO+ 1 178.0663 2.42
178.0896 C10H11FN2+ 1 178.0901 -2.46
179.0617 C9H8FN2O+ 1 179.0615 0.91
179.0983 C10H12FN2+ 1 179.0979 2.05
181.0753 C12H9N2+ 1 181.076 -4.06
183.0914 C12H11N2+ 1 183.0917 -1.72
184.0633 C11H8N2O+ 1 184.0631 1.17
184.0873 C11H10N3+ 3 184.0869 2.32
185.0712 C11H9N2O+ 2 185.0709 1.46
185.1088 C9H14FN2O+ 1 185.1085 1.9
186.0583 C11H7FN2+ 1 186.0588 -2.68
186.1017 C11H12N3+ 1 186.1026 -4.75
187.0667 C11H8FN2+ 1 187.0666 0.68
188.0504 C11H7FNO+ 2 188.0506 -1.22
188.0744 C11H9FN2+ 1 188.0744 -0.41
189.0465 C10H6FN2O+ 1 189.0459 3.4
189.0824 C11H10FN2+ 1 189.0823 1.04
190.0655 C11H9FNO+ 2 190.0663 -4.25
190.0901 C11H11FN2+ 1 190.0901 -0.09
191.062 C10H8FN2O+ 1 191.0615 2.42
191.0979 C11H12FN2+ 1 191.0979 0.25
192.0701 C10H9FN2O+ 1 192.0693 3.79
193.0774 C10H10FN2O+ 1 193.0772 1.36
195.0331 C9H6FNO3+ 1 195.0326 2.45
196.087 C12H10N3+ 1 196.0869 0.13
197.0491 C9H8FNO3+ 1 197.0483 4.35
197.0708 C12H9N2O+ 1 197.0709 -0.96
197.0957 C12H11N3+ 3 197.0947 4.72
198.0684 C10H11FO3+ 2 198.0687 -1.23
198.1029 C12H12N3+ 2 198.1026 1.65
201.0825 C12H10FN2+ 1 201.0823 1.38
202.029 C11H5FNO2+ 2 202.0299 -4.17
202.0543 C11H7FN2O+ 1 202.0537 3.25
202.0893 C12H11FN2+ 1 202.0901 -3.8
203.0617 C11H8FN2O+ 1 203.0615 1.1
204.0696 C11H9FN2O+ 1 204.0693 1.21
204.1061 C12H13FN2+ 1 204.1057 1.63
205.0776 C11H10FN2O+ 1 205.0772 1.96
206.0851 C11H11FN2O+ 1 206.085 0.76
207.093 C11H12FN2O+ 1 207.0928 0.69
210.1026 C13H12N3+ 1 210.1026 0.12
211.1108 C13H13N3+ 3 211.1104 1.81
212.0827 C12H10N3O+ 3 212.0818 3.92
213.1016 C13H13N2O+ 1 213.1022 -3.24
215.026 C11H4FN2O2+ 1 215.0251 4.04
215.0984 C13H12FN2+ 1 215.0979 2.17
217.041 C11H6FN2O2+ 1 217.0408 0.87
217.0772 C12H10FN2O+ 1 217.0772 0.38
218.0853 C12H11FN2O+ 1 218.085 1.18
219.0573 C11H8FN2O2+ 1 219.0564 3.96
219.093 C12H12FN2O+ 1 219.0928 0.92
221.0724 C11H10FN2O2+ 1 221.0721 1.53
223.0637 C11H10FNO3+ 2 223.0639 -0.82
224.0448 C12H6N3O2+ 1 224.0455 -2.96
224.0823 C13H10N3O+ 3 224.0818 2.28
224.1191 C14H14N3+ 3 224.1182 3.73
225.0911 C15H13O2+ 3 225.091 0.59
225.1254 C14H15N3+ 1 225.126 -2.79
226.0614 C12H8N3O2+ 3 226.0611 1.45
226.0977 C13H12N3O+ 2 226.0975 0.89
226.1341 C14H16N3+ 3 226.1339 1.13
227.0819 C13H11N2O2+ 2 227.0815 1.74
228.1133 C13H14N3O+ 2 228.1131 0.66
230.1086 C13H13FN3+ 1 230.1088 -1.05
230.1287 C13H16N3O+ 1 230.1288 -0.38
231.0567 C12H8FN2O2+ 1 231.0564 1.2
232.0645 C12H9FN2O2+ 1 232.0643 0.92
233.1085 C13H14FN2O+ 1 233.1085 0.22
235.0523 C11H8FN2O3+ 1 235.0513 3.89
238.1331 C15H16N3+ 1 238.1339 -3.42
239.081 C14H11N2O2+ 1 239.0815 -2.28
239.1048 C14H13N3O+ 1 239.1053 -2.19
243.0563 C13H8FN2O2+ 2 243.0564 -0.38
245.0724 C13H10FN2O2+ 1 245.0721 1.09
246.1399 C14H17FN3+ 1 246.1401 -0.7
249.0674 C12H10FN2O3+ 1 249.067 1.62
252.0766 C14H10N3O2+ 1 252.0768 -0.61
253.0851 C14H11N3O2+ 3 253.0846 2.14
254.0925 C14H12N3O2+ 3 254.0924 0.58
254.1285 C15H16N3O+ 1 254.1288 -1.21
256.1337 C13H19FNO3+ 2 256.1343 -2.69
258.1401 C15H17FN3+ 1 258.1401 -0.05
259.0882 C14H12FN2O2+ 1 259.0877 1.96
263.0814 C16H11N2O2+ 2 263.0815 -0.24
272.1021 C14H14N3O3+ 1 272.103 -3.3
273.0906 C14H12FN3O2+ 1 273.0908 -0.65
274.0988 C14H13FN3O2+ 2 274.0986 0.58
282.1236 C16H16N3O2+ 2 282.1237 -0.19
292.1094 C14H15FN3O3+ 1 292.1092 0.84
300.1342 C16H18N3O3+ 1 300.1343 -0.26
302.1306 C16H17FN3O2+ 1 302.1299 2.15
320.1407 C16H19FN3O3+ 1 320.1405 0.7
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
56.0495 14142.4 3
70.0652 77122.9 17
109.0446 12144.5 2
116.0496 40443.9 8
130.0654 37398.9 8
135.048 46493.4 10
136.0559 107741.2 23
137.0634 14159.4 3
143.0605 26526.2 5
143.0733 12965.5 2
144.0451 29166.6 6
144.056 12485.7 2
144.0809 15116.6 3
146.04 12662.8 2
148.0557 98875.8 21
149.0511 13553.9 2
149.0637 30644.9 6
150.0721 35829.4 7
151.0428 12654.1 2
151.0671 29719.4 6
152.0745 181705.4 40
155.061 39920.6 8
156.0683 70953 15
157.0759 73237.9 16
158.06 18773.2 4
159.0542 9705.6 2
159.0922 23230 5
160.0562 15914.3 3
161.0512 24754 5
161.064 36287.1 8
162.0354 78798.3 17
162.0588 17546.6 3
162.0719 30736.8 6
163.0432 54103.7 11
163.0668 177909.4 39
163.0796 10936.6 2
164.0507 111505.6 24
165.0449 27217.1 6
165.0588 35350.9 7
165.0825 353897.5 78
167.0605 23299.8 5
169.0762 35287.8 7
170.0711 17181.6 3
171.055 17837.9 3
171.0918 133133.4 29
172.0762 36231.3 8
174.0591 38082.8 8
175.0668 107963.5 23
176.0502 53856.8 11
176.0746 537700.3 118
177.0582 62118.2 13
177.0823 78295 17
178.0291 12964.9 2
178.0536 64796.2 14
178.0667 65777 14
178.0896 15183.2 3
179.0617 176351.3 39
179.0983 202801.1 44
181.0753 13242.5 2
183.0914 40430.3 8
184.0633 78220.4 17
184.0873 10077.2 2
185.0712 264157.1 58
185.1088 24143.4 5
186.0583 22529.7 4
186.1017 9634.7 2
187.0667 143399.9 31
188.0504 45333 10
188.0744 12715.2 2
189.0465 62898.5 13
189.0824 624558.9 138
190.0655 114523 25
190.0901 34440.4 7
191.062 302535.9 66
191.0979 66494.8 14
192.0701 61324 13
193.0774 66618.1 14
195.0331 25430.3 5
196.087 35636.2 7
197.0491 32375 7
197.0708 17188.7 3
197.0957 45647.4 10
198.0684 79294.4 17
198.1029 118713.7 26
201.0825 13037 2
202.029 12653.6 2
202.0543 18659 4
202.0893 26259.4 5
203.0617 1011194.4 223
204.0696 435032.7 96
204.1061 403964 89
205.0776 1391593.9 307
206.0851 90438.1 20
207.093 120046.5 26
210.1026 46702.5 10
211.1108 199461.9 44
212.0827 40928.4 9
213.1016 56755.7 12
215.026 17085.4 3
215.0984 46583.7 10
217.041 56292.5 12
217.0772 129679.2 28
218.0853 208845.9 46
219.0573 21125.7 4
219.093 325523.7 72
221.0724 23557.2 5
223.0637 78817.6 17
224.0448 16842.7 3
224.0823 40185.1 8
224.1191 11721.2 2
225.0911 70927.7 15
225.1254 30813 6
226.0614 84293.3 18
226.0977 255459.2 56
226.1341 80838.9 17
227.0819 20208.7 4
228.1133 25859.1 5
230.1086 43309.1 9
230.1287 17199.8 3
231.0567 4515410.1 999
232.0645 23225.2 5
233.1085 662179.5 146
235.0523 12787 2
238.1331 18960.5 4
239.081 15659.7 3
239.1048 17459 3
243.0563 19229.4 4
245.0724 157458.2 34
246.1399 24017.6 5
249.0674 83058.7 18
252.0766 54174.7 11
253.0851 81537.5 18
254.0925 619244 137
254.1285 145931.5 32
256.1337 15664.2 3
258.1401 86606.5 19
259.0882 99976.8 22
263.0814 33559.8 7
272.1021 124204.2 27
273.0906 12811.6 2
274.0988 276300.1 61
282.1236 613896.1 135
292.1094 73710.6 16
300.1342 137645.9 30
302.1306 1186416.9 262
320.1407 327735.9 72
//
