ACCESSION: MSBNK-Eawag-EA023205
RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0ue9-0095000000-901dbfc8f7d02a135c4d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.96
70.0652 C4H8N+ 1 70.0651 1.06
136.0557 C8H7FN+ 1 136.0557 0.27
152.0747 C8H9FN2+ 1 152.0744 1.53
159.0928 C7H12FN2O+ 1 159.0928 -0.05
163.0423 C9H6FNO+ 2 163.0428 -2.97
163.0668 C9H8FN2+ 1 163.0666 1.39
164.0508 C9H7FNO+ 1 164.0506 1.23
165.0592 C9H8FNO+ 1 165.0584 4.76
165.0825 C9H10FN2+ 1 165.0823 1.56
172.076 C11H10NO+ 2 172.0757 1.68
175.0663 C10H8FN2+ 1 175.0666 -1.67
176.0746 C10H9FN2+ 1 176.0744 0.86
177.0581 C10H8FNO+ 2 177.0584 -2.11
177.0825 C10H10FN2+ 1 177.0823 1.62
179.0614 C9H8FN2O+ 1 179.0615 -0.82
179.0985 C10H12FN2+ 1 179.0979 3.28
184.0637 C11H8N2O+ 2 184.0631 3.13
185.0711 C11H9N2O+ 1 185.0709 0.76
185.1084 C9H14FN2O+ 1 185.1085 -0.37
186.0589 C11H7FN2+ 1 186.0588 0.5
187.0667 C11H8FN2+ 1 187.0666 0.52
188.0508 C11H7FNO+ 1 188.0506 0.86
189.0825 C11H10FN2+ 1 189.0823 1.31
190.0657 C11H9FNO+ 2 190.0663 -3.25
190.0902 C11H11FN2+ 1 190.0901 0.75
191.0622 C10H8FN2O+ 1 191.0615 3.42
191.0984 C11H12FN2+ 1 191.0979 2.55
193.0768 C10H10FN2O+ 2 193.0772 -2.11
196.0874 C12H10N3+ 3 196.0869 2.53
198.0692 C10H11FO3+ 1 198.0687 2.5
198.1029 C12H12N3+ 2 198.1026 1.44
199.0757 C8H10FN3O2+ 3 199.0752 2.98
200.0827 C11H10N3O+ 3 200.0818 4.11
201.1016 C12H13N2O+ 1 201.1022 -3.38
202.0896 C12H11FN2+ 1 202.0901 -2.17
203.0617 C11H8FN2O+ 1 203.0615 1.14
204.0696 C11H9FN2O+ 1 204.0693 1.51
204.1062 C12H13FN2+ 1 204.1057 2.07
205.0776 C11H10FN2O+ 1 205.0772 1.91
206.0854 C11H11FN2O+ 1 206.085 2.17
207.0929 C11H12FN2O+ 1 207.0928 0.45
211.1109 C13H13N3+ 3 211.1104 2.47
212.082 C12H10N3O+ 2 212.0818 0.67
212.1182 C13H14N3+ 1 212.1182 -0.35
213.1021 C13H13N2O+ 1 213.1022 -0.7
215.0981 C13H12FN2+ 1 215.0979 1.1
216.0733 C6H10N5O4+ 1 216.0727 2.68
217.0771 C12H10FN2O+ 1 217.0772 -0.22
218.0852 C12H11FN2O+ 1 218.085 0.95
219.0931 C12H12FN2O+ 1 219.0928 1.43
220.0996 C12H13FN2O+ 2 220.1006 -4.65
221.0728 C11H10FN2O2+ 1 221.0721 3.02
223.0643 C11H10FNO3+ 1 223.0639 1.6
225.0907 C10H12FN3O2+ 3 225.0908 -0.56
226.0979 C13H12N3O+ 3 226.0975 1.86
226.1343 C14H16N3+ 3 226.1339 1.93
227.0824 C13H11N2O2+ 2 227.0815 3.99
227.106 C13H13N3O+ 3 227.1053 3.16
228.1132 C13H14N3O+ 2 228.1131 0.18
230.0835 C16H10N2+ 1 230.0838 -1.61
230.1287 C13H16N3O+ 1 230.1288 -0.47
231.0566 C12H8FN2O2+ 1 231.0564 0.9
233.1087 C13H14FN2O+ 1 233.1085 0.95
239.1062 C14H13N3O+ 3 239.1053 3.75
241.1206 C14H15N3O+ 1 241.121 -1.42
245.0723 C13H10FN2O2+ 1 245.0721 1.05
245.1084 C14H14FN2O+ 1 245.1085 -0.44
246.104 C13H13FN3O+ 2 246.1037 0.99
246.1413 C14H17FN3+ 2 246.1401 4.66
248.1184 C13H15FN3O+ 2 248.1194 -3.69
249.0679 C12H10FN2O3+ 1 249.067 3.59
252.0757 C14H10N3O2+ 1 252.0768 -4.02
253.0847 C14H11N3O2+ 2 253.0846 0.28
254.0926 C14H12N3O2+ 3 254.0924 0.74
254.1288 C15H16N3O+ 2 254.1288 0.01
256.1448 C12H19FN3O2+ 2 256.1456 -2.93
258.1402 C15H17FN3+ 1 258.1401 0.42
259.0879 C14H12FN2O2+ 1 259.0877 0.61
272.1018 C14H14N3O3+ 1 272.103 -4.44
273.0908 C14H12FN3O2+ 1 273.0908 -0.17
274.0988 C14H13FN3O2+ 2 274.0986 0.65
274.1353 C15H17FN3O+ 1 274.135 1.11
276.151 C15H19FN3O+ 1 276.1507 1.21
277.0976 C14H14FN2O3+ 1 277.0983 -2.37
282.1239 C16H16N3O2+ 2 282.1237 0.59
292.1092 C14H15FN3O3+ 1 292.1092 -0.05
300.1346 C16H18N3O3+ 1 300.1343 1.14
302.1303 C16H17FN3O2+ 1 302.1299 1.29
320.14 C16H19FN3O3+ 1 320.1405 -1.42
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
58.0651 10297.3 1
70.0652 91170.5 13
136.0557 10201.3 1
152.0747 21055.9 3
159.0928 12684.3 1
163.0423 15245.8 2
163.0668 44117.6 6
164.0508 40036.7 6
165.0592 14710.3 2
165.0825 101327.7 15
172.076 48810.3 7
175.0663 17779.4 2
176.0746 108225.6 16
177.0581 14759.9 2
177.0825 44635.2 6
179.0614 62917.2 9
179.0985 68631.3 10
184.0637 35856.4 5
185.0711 131477.5 19
185.1084 17769.7 2
186.0589 11280.1 1
187.0667 48266.9 7
188.0508 18182.1 2
189.0825 71738.9 10
190.0657 60615.1 9
190.0902 12097.2 1
191.0622 147904.6 22
191.0984 30492 4
193.0768 23332.7 3
196.0874 10998.1 1
198.0692 48191.2 7
198.1029 32491.7 4
199.0757 36287.9 5
200.0827 12899.4 1
201.1016 23065.7 3
202.0896 15712.2 2
203.0617 486394.3 73
204.0696 541749.1 82
204.1062 152323.2 23
205.0776 1497579.4 227
206.0854 184762.8 28
207.0929 133000.6 20
211.1109 90859.4 13
212.082 40512.8 6
212.1182 21773.9 3
213.1021 84065.2 12
215.0981 63411.2 9
216.0733 13945 2
217.0771 55405.3 8
218.0852 156294.4 23
219.0931 689994.2 104
220.0996 24636.5 3
221.0728 19840.5 3
223.0643 51795.9 7
225.0907 54750.2 8
226.0979 193068.9 29
226.1343 100961.8 15
227.0824 18555.9 2
227.106 101185 15
228.1132 91443.7 13
230.0835 21202.9 3
230.1287 21944.2 3
231.0566 1767641.8 268
233.1087 2934951.4 446
239.1062 12428.8 1
241.1206 19030.5 2
245.0723 54771.9 8
245.1084 38843.6 5
246.104 26035.8 3
246.1413 48571.3 7
248.1184 27582.1 4
249.0679 44086.6 6
252.0757 21585.1 3
253.0847 97438.9 14
254.0926 405275.2 61
254.1288 179655 27
256.1448 209527.6 31
258.1402 81212.5 12
259.0879 110570.4 16
272.1018 84772.6 12
273.0908 25273.8 3
274.0988 372601.7 56
274.1353 159083.3 24
276.151 251713.5 38
277.0976 14647.3 2
282.1239 1670094.2 253
292.1092 89988.4 13
300.1346 347679.9 52
302.1303 6571033 999
320.14 1791569.4 272
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