ACCESSION: MSBNK-Eawag-EA023207
RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-001i-0970000000-90dc103f49990c57d26f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.08
58.0653 C3H8N+ 1 58.0651 3.52
70.0652 C4H8N+ 1 70.0651 0.78
89.0387 C7H5+ 2 89.0386 1.72
92.0494 C6H6N+ 1 92.0495 -1.36
103.0546 C8H7+ 1 103.0542 3.33
107.0289 C7H4F+ 1 107.0292 -2.1
109.0449 C7H6F+ 1 109.0448 0.69
110.0403 C6H5FN+ 1 110.0401 1.87
115.0542 C9H7+ 2 115.0542 0.2
116.0497 C8H6N+ 1 116.0495 1.59
117.0576 C8H7N+ 1 117.0573 2.13
122.0403 C7H5FN+ 1 122.0401 2.18
128.0494 C9H6N+ 1 128.0495 -0.82
129.0574 C9H7N+ 1 129.0573 1.16
130.0653 C9H8N+ 1 130.0651 1.49
131.0605 C8H7N2+ 1 131.0604 0.57
132.0246 C8H3FN+ 1 132.0244 1.64
133.0451 C9H6F+ 1 133.0448 2.52
134.0402 C8H5FN+ 1 134.0401 1.46
134.06 C8H8NO+ 1 134.06 -0.15
135.0481 C8H6FN+ 1 135.0479 1.34
136.0559 C8H7FN+ 1 136.0557 1.81
137.0269 C7H4FNO+ 1 137.0271 -1.78
137.0513 C7H6FN2+ 1 137.051 2.39
137.0635 C8H8FN+ 1 137.0635 -0.21
140.0493 C10H6N+ 1 140.0495 -1.61
142.0656 C10H8N+ 2 142.0651 3.55
143.0607 C9H7N2+ 1 143.0604 2.2
143.0733 C10H9N+ 1 143.073 2.09
144.0446 C9H6NO+ 1 144.0444 1.53
144.0561 C8H6N3+ 2 144.0556 3.52
144.081 C10H10N+ 1 144.0808 1.7
146.0395 C9H5FN+ 1 146.0401 -3.72
147.0476 C9H6FN+ 1 147.0479 -2.1
148.0558 C9H7FN+ 1 148.0557 0.78
149.0511 C8H6FN2+ 1 149.051 0.72
149.0635 C9H8FN+ 1 149.0635 0.01
150.0349 C8H5FNO+ 1 150.035 -0.79
150.0591 C8H7FN2+ 1 150.0588 2.21
150.0715 C9H9FN+ 1 150.0714 1.11
151.0428 C8H6FNO+ 1 151.0428 0.24
151.0673 C8H8FN2+ 1 151.0666 4.42
152.0499 C8H7FNO+ 2 152.0506 -4.4
152.0746 C8H9FN2+ 1 152.0744 1.26
155.0605 C10H7N2+ 1 155.0604 0.55
156.0684 C10H8N2+ 1 156.0682 1.41
157.0763 C10H9N2+ 1 157.076 1.69
158.0606 C10H8NO+ 2 158.06 3.73
159.0539 C7H5N5+ 1 159.0539 -0.29
159.0926 C7H12FN2O+ 1 159.0928 -1.24
160.043 C9H5FN2+ 1 160.0431 -0.92
160.0562 C10H7FN+ 1 160.0557 2.79
161.0272 C9H4FNO+ 1 161.0271 0.29
161.0512 C9H6FN2+ 1 161.051 1.66
161.0639 C10H8FN+ 1 161.0635 2.12
162.0353 C9H5FNO+ 1 162.035 1.98
162.0587 C9H7FN2+ 1 162.0588 -0.67
162.072 C10H9FN+ 1 162.0714 3.99
163.0429 C9H6FNO+ 1 163.0428 0.96
163.0667 C9H8FN2+ 1 163.0666 0.6
163.0796 C10H10FN+ 1 163.0792 2.83
164.0508 C9H7FNO+ 1 164.0506 1.35
164.0742 C9H9FN2+ 1 164.0744 -1.51
165.045 C11H5N2+ 1 165.0447 1.49
165.0592 C9H8FNO+ 1 165.0584 4.34
165.0824 C9H10FN2+ 1 165.0823 1.07
167.0602 C11H7N2+ 1 167.0604 -1.22
169.0175 C7H4FNO3+ 1 169.017 3.3
169.0764 C11H9N2+ 2 169.076 2.16
170.0715 C10H8N3+ 1 170.0713 1.21
170.0836 C11H10N2+ 1 170.0838 -1.47
171.055 C10H7N2O+ 1 171.0553 -1.69
171.092 C11H11N2+ 2 171.0917 2.02
172.0755 C11H10NO+ 1 172.0757 -1.16
173.0508 C10H6FN2+ 1 173.051 -0.71
174.0352 C10H5FNO+ 1 174.035 1.1
174.0591 C10H7FN2+ 1 174.0588 1.68
175.0304 C9H4FN2O+ 1 175.0302 0.81
175.0669 C10H8FN2+ 1 175.0666 1.58
176.0504 C10H7FNO+ 1 176.0506 -1.18
176.0746 C10H9FN2+ 1 176.0744 0.98
177.0585 C10H8FNO+ 1 177.0584 0.49
177.0822 C10H10FN2+ 1 177.0823 -0.02
178.029 C12H4NO+ 1 178.0287 1.4
178.0539 C9H7FN2O+ 1 178.0537 1.33
178.0661 C10H9FNO+ 1 178.0663 -1.17
179.0617 C9H8FN2O+ 1 179.0615 0.8
179.0982 C10H12FN2+ 1 179.0979 1.83
180.0459 C9H7FNO2+ 1 180.0455 1.87
181.0766 C12H9N2+ 2 181.076 3.34
182.0713 C11H8N3+ 1 182.0713 -0.08
182.0854 C9H11FN2O+ 1 182.085 2.46
183.0552 C11H7N2O+ 1 183.0553 -0.43
183.0923 C12H11N2+ 2 183.0917 3.14
184.0634 C11H8N2O+ 2 184.0631 1.5
184.0875 C11H10N3+ 3 184.0869 3.35
185.0712 C11H9N2O+ 2 185.0709 1.35
186.059 C11H7FN2+ 1 186.0588 0.93
187.0668 C11H8FN2+ 1 187.0666 1.21
188.0389 C10H5FN2O+ 1 188.038 4.4
188.0747 C11H9FN2+ 1 188.0744 1.39
189.046 C10H6FN2O+ 1 189.0459 0.7
189.0825 C11H10FN2+ 1 189.0823 1.52
190.0656 C11H9FNO+ 2 190.0663 -3.46
190.0906 C11H11FN2+ 1 190.0901 2.48
191.0618 C10H8FN2O+ 1 191.0615 1.69
191.098 C11H12FN2+ 1 191.0979 0.3
192.0697 C10H9FN2O+ 1 192.0693 1.7
193.0772 C10H10FN2O+ 1 193.0772 0.43
195.0329 C9H6FNO3+ 1 195.0326 1.27
196.0871 C12H10N3+ 2 196.0869 1.05
198.0689 C10H11FO3+ 1 198.0687 1.09
198.1031 C12H12N3+ 3 198.1026 2.86
199.0496 C11H7N2O2+ 1 199.0502 -3.29
201.0829 C12H10FN2+ 1 201.0823 3.17
202.0304 C11H5FNO2+ 1 202.0299 2.71
202.0542 C11H7FN2O+ 1 202.0537 2.46
203.0617 C11H8FN2O+ 1 203.0615 1.1
203.0987 C12H12FN2+ 1 203.0979 4.07
204.0695 C11H9FN2O+ 1 204.0693 0.92
204.106 C12H13FN2+ 1 204.1057 1.38
205.0775 C11H10FN2O+ 1 205.0772 1.77
206.0856 C11H11FN2O+ 1 206.085 2.9
207.0931 C11H12FN2O+ 1 207.0928 1.17
210.0657 C12H8N3O+ 1 210.0662 -2.37
210.1031 C13H12N3+ 3 210.1026 2.65
211.0863 C13H11N2O+ 1 211.0866 -1.47
211.1106 C13H13N3+ 2 211.1104 1
212.0826 C12H10N3O+ 3 212.0818 3.4
213.1019 C13H13N2O+ 1 213.1022 -1.73
215.0255 C11H4FN2O2+ 1 215.0251 1.76
215.0975 C13H12FN2+ 1 215.0979 -1.97
216.0337 C11H5FN2O2+ 1 216.033 3.49
217.0412 C11H6FN2O2+ 1 217.0408 2.06
217.0773 C12H10FN2O+ 1 217.0772 0.7
218.049 C11H7FN2O2+ 1 218.0486 1.89
218.0852 C12H11FN2O+ 1 218.085 1.13
219.0563 C11H8FN2O2+ 2 219.0564 -0.47
219.093 C12H12FN2O+ 1 219.0928 0.79
223.0628 C14H9NO2+ 1 223.0628 0.09
224.0461 C12H6N3O2+ 3 224.0455 2.8
224.0822 C13H10N3O+ 3 224.0818 1.79
224.118 C14H14N3+ 1 224.1182 -1.13
225.0534 C12H7N3O2+ 2 225.0533 0.45
225.0909 C15H13O2+ 2 225.091 -0.34
225.1254 C14H15N3+ 1 225.126 -2.79
226.0614 C12H8N3O2+ 3 226.0611 1.49
226.0981 C13H12N3O+ 3 226.0975 2.79
230.1099 C13H13FN3+ 2 230.1088 4.77
231.0567 C12H8FN2O2+ 1 231.0564 1.12
233.1088 C13H14FN2O+ 1 233.1085 1.6
235.0525 C11H8FN2O3+ 1 235.0513 4.95
245.0722 C13H10FN2O2+ 1 245.0721 0.6
249.0672 C12H10FN2O3+ 1 249.067 0.66
252.0762 C14H10N3O2+ 1 252.0768 -2.35
253.0846 C14H11N3O2+ 2 253.0846 0.21
254.0926 C14H12N3O2+ 3 254.0924 0.66
259.0884 C14H12FN2O2+ 1 259.0877 2.46
263.082 C16H11N2O2+ 2 263.0815 2.04
272.102 C14H14N3O3+ 1 272.103 -3.45
274.0987 C14H13FN3O2+ 2 274.0986 0.43
282.123 C16H16N3O2+ 1 282.1237 -2.32
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
56.0495 17561.1 4
58.0653 10621.3 2
70.0652 43855.7 11
89.0387 21227.4 5
92.0494 14849.1 4
103.0546 18273 4
107.0289 9788 2
109.0449 55692.4 15
110.0403 16144.4 4
115.0542 31413.8 8
116.0497 107403.5 28
117.0576 25703.6 6
122.0403 52092 14
128.0494 39763.3 10
129.0574 21861.5 5
130.0653 113356.6 30
131.0605 32960.6 8
132.0246 12448.2 3
133.0451 17236.9 4
134.0402 71202 19
134.06 20116.7 5
135.0481 170874.7 46
136.0559 196104.7 52
137.0269 30198.5 8
137.0513 21057.3 5
137.0635 19623.3 5
140.0493 21687.7 5
142.0656 22926.6 6
143.0607 58072.7 15
143.0733 29635.3 7
144.0446 31854.1 8
144.0561 39383.4 10
144.081 15737.3 4
146.0395 27189.4 7
147.0476 12577.3 3
148.0558 440825.2 118
149.0511 46935.5 12
149.0635 54949.9 14
150.0349 19111.9 5
150.0591 36224.9 9
150.0715 37088.8 10
151.0428 51971.8 14
151.0673 29628.2 7
152.0499 28566.4 7
152.0746 322211.6 86
155.0605 129448 34
156.0684 177361.9 47
157.0763 86707.7 23
158.0606 27636.8 7
159.0539 25300.5 6
159.0926 12896.9 3
160.043 17177.5 4
160.0562 33666 9
161.0272 42849 11
161.0512 96799.3 26
161.0639 113453.5 30
162.0353 185410.4 49
162.0587 63147.4 17
162.072 50836.3 13
163.0429 137830.7 37
163.0667 187766.6 50
163.0796 10956.6 2
164.0508 139925.5 37
164.0742 12989.2 3
165.045 32050.1 8
165.0592 24878.7 6
165.0824 190030 51
167.0602 34615.1 9
169.0175 12023.5 3
169.0764 63700.9 17
170.0715 39613.9 10
170.0836 21980.9 5
171.055 27864 7
171.092 111918.9 30
172.0755 26586.9 7
173.0508 39432.4 10
174.0352 23308 6
174.0591 121891.6 32
175.0304 21382.1 5
175.0669 313674.2 84
176.0504 83393.1 22
176.0746 724306.9 195
177.0585 98328.2 26
177.0822 74002.8 19
178.029 13221.9 3
178.0539 79251 21
178.0661 72971.6 19
179.0617 163032.1 43
179.0982 109812.6 29
180.0459 9214.2 2
181.0766 10353.5 2
182.0713 29244.2 7
182.0854 10021.6 2
183.0552 15177.9 4
183.0923 27414.3 7
184.0634 65099.4 17
184.0875 9412.9 2
185.0712 251235 67
186.059 26093.7 7
187.0668 204432.8 55
188.0389 125517.5 33
188.0747 23344.8 6
189.046 101638 27
189.0825 1531613.9 413
190.0656 123656.6 33
190.0906 22311.2 6
191.0618 270426.8 72
191.098 28778.6 7
192.0697 43671.8 11
193.0772 34360.6 9
195.0329 61337.2 16
196.0871 45610.7 12
198.0689 63465.3 17
198.1031 54946 14
199.0496 8173.2 2
201.0829 23263.8 6
202.0304 13484.3 3
202.0542 27219 7
203.0617 1266618.9 341
203.0987 156815.3 42
204.0695 153047 41
204.106 205925.9 55
205.0775 659245.7 177
206.0856 18008.2 4
207.0931 50002.5 13
210.0657 17233.9 4
210.1031 55882.4 15
211.0863 10030 2
211.1106 102500.3 27
212.0826 16191.6 4
213.1019 13538.8 3
215.0255 33464.6 9
215.0975 16225.5 4
216.0337 36127 9
217.0412 93081.5 25
217.0773 144137.9 38
218.049 31501.2 8
218.0852 95166.3 25
219.0563 23281.2 6
219.093 92807.7 25
223.0628 43903.9 11
224.0461 36815 9
224.0822 29114.7 7
224.118 8655.6 2
225.0534 23009.4 6
225.0909 22235.6 5
225.1254 9633.9 2
226.0614 50801.1 13
226.0981 82862.9 22
230.1099 30887.9 8
231.0567 3704646.9 999
233.1088 71938.6 19
235.0525 11467 3
245.0722 107567.4 29
249.0672 66960.3 18
252.0762 31307.8 8
253.0846 17856.9 4
254.0926 152681.5 41
259.0884 25644.4 6
263.082 10291.3 2
272.102 30078.6 8
274.0987 44515.1 12
282.123 46066.9 12
//
