ACCESSION: MSBNK-Eawag-EA023211
RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-0f89-0195000000-596094ef32a4ddd39544
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.53
70.0652 C4H8N+ 1 70.0651 0.49
135.0477 C8H6FN+ 1 135.0479 -1.62
136.0556 C8H7FN+ 1 136.0557 -0.54
150.072 C9H9FN+ 1 150.0714 4.51
152.0748 C8H9FN2+ 1 152.0744 2.58
156.0676 C10H8N2+ 1 156.0682 -3.91
157.0757 C10H9N2+ 1 157.076 -1.94
159.092 C10H11N2+ 1 159.0917 2.11
161.051 C9H6FN2+ 1 161.051 0.54
163.0428 C9H6FNO+ 1 163.0428 0.35
163.0666 C9H8FN2+ 1 163.0666 0.17
164.0507 C9H7FNO+ 1 164.0506 0.31
165.0823 C9H10FN2+ 1 165.0823 0.22
171.0917 C11H11N2+ 1 171.0917 0.26
172.0757 C11H10NO+ 1 172.0757 -0.12
175.0666 C10H8FN2+ 1 175.0666 0.1
176.051 C10H7FNO+ 1 176.0506 2.39
176.0745 C10H9FN2+ 1 176.0744 0.13
177.0579 C10H8FNO+ 2 177.0584 -2.84
177.0823 C10H10FN2+ 1 177.0823 0.1
178.0899 C10H11FN2+ 1 178.0901 -1.11
179.0616 C9H8FN2O+ 1 179.0615 0.29
179.0734 C10H10FNO+ 2 179.0741 -3.76
179.0979 C10H12FN2+ 1 179.0979 0.15
184.0632 C11H8N2O+ 1 184.0631 0.19
185.0709 C11H9N2O+ 1 185.0709 -0.37
185.1071 C12H13N2+ 1 185.1073 -1.27
186.059 C11H7FN2+ 1 186.0588 1.03
187.0665 C11H8FN2+ 1 187.0666 -0.66
188.0506 C11H7FNO+ 1 188.0506 0.17
189.0459 C10H6FN2O+ 1 189.0459 0.28
189.0822 C11H10FN2+ 1 189.0823 -0.44
190.054 C10H7FN2O+ 1 190.0537 1.62
190.066 C11H9FNO+ 2 190.0663 -1.41
191.0615 C10H8FN2O+ 1 191.0615 0.12
191.0743 C11H10FNO+ 1 191.0741 1.13
191.0981 C11H12FN2+ 1 191.0979 1.08
192.0695 C10H9FN2O+ 1 192.0693 0.87
192.0817 C11H11FNO+ 1 192.0819 -0.88
193.0771 C10H10FN2O+ 1 193.0772 -0.56
196.087 C12H10N3+ 1 196.0869 0.54
197.0488 C9H8FNO3+ 1 197.0483 2.42
197.0709 C12H9N2O+ 1 197.0709 -0.3
197.0948 C12H11N3+ 1 197.0947 0.31
197.1075 C13H13N2+ 1 197.1073 0.64
198.0663 C11H8N3O+ 1 198.0662 0.66
198.0791 C12H10N2O+ 2 198.0788 1.95
198.1026 C12H12N3+ 1 198.1026 -0.07
199.0742 C8H10FN3O2+ 2 199.0752 -4.7
199.0863 C12H11N2O+ 1 199.0866 -1.55
200.0811 C11H10N3O+ 1 200.0818 -3.69
201.1024 C12H13N2O+ 1 201.1022 0.65
202.0532 C11H7FN2O+ 2 202.0537 -2.34
202.0904 C12H11FN2+ 1 202.0901 1.49
203.0615 C11H8FN2O+ 1 203.0615 -0.04
204.0693 C11H9FN2O+ 1 204.0693 -0.16
204.1059 C12H13FN2+ 1 204.1057 0.89
205.0772 C11H10FN2O+ 1 205.0772 0.3
206.0849 C11H11FN2O+ 1 206.085 -0.26
207.0928 C11H12FN2O+ 1 207.0928 -0.23
210.1029 C13H12N3+ 3 210.1026 1.41
211.1104 C13H13N3+ 1 211.1104 -0.18
212.0819 C12H10N3O+ 1 212.0818 0.1
212.1185 C13H14N3+ 2 212.1182 1.11
213.0896 C12H11N3O+ 1 213.0897 -0.25
213.1023 C13H13N2O+ 2 213.1022 0.47
215.098 C13H12FN2+ 1 215.0979 0.5
216.0696 C12H9FN2O+ 1 216.0693 1.01
217.0403 C11H6FN2O2+ 2 217.0408 -2.31
217.0771 C12H10FN2O+ 2 217.0772 -0.36
218.085 C12H11FN2O+ 1 218.085 0.22
219.0928 C12H12FN2O+ 1 219.0928 0.15
220.1007 C12H13FN2O+ 1 220.1006 0.22
221.0713 C11H10FN2O2+ 2 221.0721 -3.72
223.0641 C11H10FNO3+ 1 223.0639 0.84
225.0532 C12H7N3O2+ 1 225.0533 -0.52
225.1024 C14H13N2O+ 2 225.1022 0.89
225.1262 C14H15N3+ 2 225.126 0.76
226.061 C12H8N3O2+ 1 226.0611 -0.5
226.0975 C13H12N3O+ 1 226.0975 -0.17
226.134 C14H16N3+ 2 226.1339 0.65
227.1054 C13H13N3O+ 2 227.1053 0.34
227.1168 C14H15N2O+ 1 227.1179 -4.84
228.1132 C13H14N3O+ 2 228.1131 0.31
230.1093 C13H13FN3+ 2 230.1088 1.95
230.129 C13H16N3O+ 3 230.1288 0.96
231.0565 C12H8FN2O2+ 1 231.0564 0.21
232.064 C12H9FN2O2+ 2 232.0643 -1.11
233.1086 C13H14FN2O+ 1 233.1085 0.35
235.0875 C12H12FN2O2+ 2 235.0877 -0.9
238.0607 C13H8N3O2+ 1 238.0611 -1.9
239.1048 C14H13N3O+ 1 239.1053 -2.11
241.1209 C14H15N3O+ 2 241.121 -0.06
243.0574 C13H8FN2O2+ 1 243.0564 3.82
245.0725 C13H10FN2O2+ 1 245.0721 1.75
245.1089 C14H14FN2O+ 1 245.1085 1.85
246.1041 C13H13FN3O+ 2 246.1037 1.72
246.1401 C14H17FN3+ 1 246.1401 0.07
247.1111 C13H14FN3O+ 2 247.1115 -1.95
248.1195 C13H15FN3O+ 2 248.1194 0.7
249.0665 C12H10FN2O3+ 2 249.067 -2.03
252.0765 C14H10N3O2+ 1 252.0768 -0.88
253.0845 C14H11N3O2+ 2 253.0846 -0.31
254.0925 C14H12N3O2+ 3 254.0924 0.3
254.1286 C15H16N3O+ 1 254.1288 -0.55
256.1445 C12H19FN3O2+ 2 256.1456 -4.26
258.1401 C15H17FN3+ 1 258.1401 0.03
259.0878 C14H12FN2O2+ 1 259.0877 0.15
259.1247 C15H16FN2O+ 1 259.1241 2.13
263.0809 C16H11N2O2+ 1 263.0815 -2.37
272.083 C14H11FN3O2+ 2 272.083 0.22
272.1029 C14H14N3O3+ 1 272.103 -0.29
273.0912 C14H12FN3O2+ 2 273.0908 1.48
274.0986 C14H13FN3O2+ 2 274.0986 -0.04
274.1349 C15H17FN3O+ 1 274.135 -0.43
276.1507 C15H19FN3O+ 1 276.1507 -0.02
277.0985 C14H14FN2O3+ 1 277.0983 0.84
282.1236 C16H16N3O2+ 2 282.1237 -0.22
292.1091 C14H15FN3O3+ 1 292.1092 -0.23
300.1341 C16H18N3O3+ 1 300.1343 -0.39
302.13 C16H17FN3O2+ 1 302.1299 0.13
320.1403 C16H19FN3O3+ 1 320.1405 -0.58
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
56.0494 6308 1
70.0652 45360.7 11
135.0477 7694.7 1
136.0556 9881.1 2
150.072 5447.8 1
152.0748 9397 2
156.0676 7300.3 1
157.0757 8976.1 2
159.092 7256.3 1
161.051 5487.7 1
163.0428 7846.4 2
163.0666 28447.3 7
164.0507 19006.7 4
165.0823 65897.3 17
171.0917 21781.4 5
172.0757 31960.8 8
175.0666 6293.4 1
176.051 11036.2 2
176.0745 59406.4 15
177.0579 11911.5 3
177.0823 32905.8 8
178.0899 7362.7 1
179.0616 39453.9 10
179.0734 4918.9 1
179.0979 41528.6 10
184.0632 12046.2 3
185.0709 75549.1 19
185.1071 12234.9 3
186.059 7235.7 1
187.0665 35666.5 9
188.0506 9827 2
189.0459 11659.6 3
189.0822 40605.1 10
190.054 12748.6 3
190.066 34565.6 8
191.0615 84722.7 21
191.0743 26797.8 6
191.0981 18543.9 4
192.0695 38314.5 9
192.0817 20530 5
193.0771 15265.2 3
196.087 5394 1
197.0488 8835.7 2
197.0709 5541.6 1
197.0948 11215.2 2
197.1075 8356.8 2
198.0663 21891.6 5
198.0791 11967.4 3
198.1026 20318.1 5
199.0742 13930.2 3
199.0863 10931.8 2
200.0811 5457.1 1
201.1024 15268.5 3
202.0532 9905.5 2
202.0904 10506.6 2
203.0615 288621 74
204.0693 301258 77
204.1059 90695.5 23
205.0772 845697.7 218
206.0849 94799.8 24
207.0928 69873.5 18
210.1029 9478.7 2
211.1104 58229.8 15
212.0819 22629.9 5
212.1185 7457.1 1
213.0896 7957.4 2
213.1023 55388.3 14
215.098 46447.2 12
216.0696 11725.6 3
217.0403 7359.2 1
217.0771 37823.5 9
218.085 102643.2 26
219.0928 390509 101
220.1007 11633.8 3
221.0713 7430.1 1
223.0641 34174.5 8
225.0532 5954 1
225.1024 7415.7 1
225.1262 14808.8 3
226.061 11271.3 2
226.0975 116300.7 30
226.134 52132 13
227.1054 65678.1 16
227.1168 12608.2 3
228.1132 64968.4 16
230.1093 8552.7 2
230.129 13398.8 3
231.0565 1080067.8 279
232.064 4618.1 1
233.1086 1847513.6 478
235.0875 5740 1
238.0607 4826.6 1
239.1048 7638.2 1
241.1209 8023 2
243.0574 6001.8 1
245.0725 35466.1 9
245.1089 25597.1 6
246.1041 16282.2 4
246.1401 20393.2 5
247.1111 11196.4 2
248.1195 14277.1 3
249.0665 21568 5
252.0765 9735.5 2
253.0845 56902.7 14
254.0925 225492.8 58
254.1286 109289.9 28
256.1445 121391 31
258.1401 43078.2 11
259.0878 70976.5 18
259.1247 8764.5 2
263.0809 6996.1 1
272.083 15378.7 3
272.1029 46304.1 11
273.0912 22883.4 5
274.0986 219806.3 56
274.1349 114661.5 29
276.1507 170780 44
277.0985 13504.2 3
282.1236 961147.5 248
292.1091 41485.8 10
300.1341 209666.7 54
302.13 3859717 999
320.1403 1184999 306
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