ACCESSION: MSBNK-Eawag-EA023212
RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-001i-0491000000-20c74694b378fdb752b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.26
58.0652 C3H8N+ 1 58.0651 0.94
70.0652 C4H8N+ 1 70.0651 0.78
109.0448 C7H6F+ 1 109.0448 0.23
110.0403 C6H5FN+ 1 110.0401 2.06
115.0544 C9H7+ 2 115.0542 1.59
116.0495 C8H6N+ 1 116.0495 0.21
117.0574 C8H7N+ 1 117.0573 0.59
122.0403 C7H5FN+ 1 122.0401 2.18
128.0496 C9H6N+ 1 128.0495 0.82
130.0653 C9H8N+ 1 130.0651 1.26
134.0402 C8H5FN+ 1 134.0401 1.46
135.048 C8H6FN+ 1 135.0479 0.68
136.0557 C8H7FN+ 1 136.0557 0.27
137.0267 C7H4FNO+ 1 137.0271 -3.16
137.064 C8H8FN+ 1 137.0635 3.66
140.0493 C10H6N+ 1 140.0495 -0.97
142.0647 C10H8N+ 1 142.0651 -3.14
143.0604 C9H7N2+ 1 143.0604 -0.1
143.0731 C10H9N+ 1 143.073 0.97
144.0445 C9H6NO+ 1 144.0444 1.11
144.0556 C8H6N3+ 1 144.0556 -0.3
144.0808 C10H10N+ 1 144.0808 0.38
148.0558 C9H7FN+ 1 148.0557 0.72
149.0508 C8H6FN2+ 1 149.051 -1.03
149.0636 C9H8FN+ 1 149.0635 0.61
150.0589 C8H7FN2+ 1 150.0588 0.68
150.0716 C9H9FN+ 1 150.0714 1.31
151.043 C8H6FNO+ 1 151.0428 1.37
151.0666 C8H8FN2+ 1 151.0666 -0.15
152.0503 C8H7FNO+ 1 152.0506 -1.83
152.0745 C8H9FN2+ 1 152.0744 0.8
155.0605 C10H7N2+ 1 155.0604 0.61
156.0682 C10H8N2+ 1 156.0682 0.07
157.0761 C10H9N2+ 1 157.076 0.29
158.0603 C10H8NO+ 1 158.06 1.83
159.0919 C10H11N2+ 1 159.0917 1.73
160.0563 C10H7FN+ 1 160.0557 3.66
161.0511 C9H6FN2+ 1 161.051 0.73
161.0636 C10H8FN+ 1 161.0635 0.19
162.0351 C9H5FNO+ 1 162.035 0.69
162.0593 C9H7FN2+ 1 162.0588 2.98
162.0716 C10H9FN+ 1 162.0714 1.7
163.0429 C9H6FNO+ 1 163.0428 0.41
163.0668 C9H8FN2+ 1 163.0666 1.02
163.0787 C10H10FN+ 1 163.0792 -3.24
164.0507 C9H7FNO+ 1 164.0506 0.8
165.046 C8H6FN2O+ 1 165.0459 0.92
165.0585 C9H8FNO+ 1 165.0584 0.4
165.0823 C9H10FN2+ 1 165.0823 0.47
167.0606 C11H7N2+ 1 167.0604 1.17
169.0761 C11H9N2+ 1 169.076 0.33
170.0712 C10H8N3+ 1 170.0713 -0.32
170.0838 C11H10N2+ 1 170.0838 -0.12
171.0554 C10H7N2O+ 1 171.0553 0.76
171.0918 C11H11N2+ 1 171.0917 0.62
172.0558 C11H7FN+ 1 172.0557 0.85
172.0759 C11H10NO+ 1 172.0757 1.33
174.059 C10H7FN2+ 1 174.0588 1.39
175.0667 C10H8FN2+ 1 175.0666 0.44
176.0509 C10H7FNO+ 1 176.0506 1.71
176.0745 C10H9FN2+ 1 176.0744 0.47
177.0463 C9H6FN2O+ 1 177.0459 2.73
177.0586 C10H8FNO+ 1 177.0584 0.88
177.0823 C10H10FN2+ 1 177.0823 0.44
178.0291 C12H4NO+ 2 178.0287 1.97
178.0538 C9H7FN2O+ 1 178.0537 0.66
178.0663 C10H9FNO+ 1 178.0663 0.4
178.0898 C10H11FN2+ 1 178.0901 -1.62
179.0616 C9H8FN2O+ 1 179.0615 0.57
179.0745 C10H10FNO+ 1 179.0741 2.55
179.098 C10H12FN2+ 1 179.0979 0.65
183.079 C11H9N3+ 1 183.0791 -0.43
183.0915 C12H11N2+ 1 183.0917 -1.01
184.0633 C11H8N2O+ 1 184.0631 0.85
184.0868 C11H10N3+ 1 184.0869 -0.45
185.071 C11H9N2O+ 1 185.0709 0.44
185.1071 C12H13N2+ 1 185.1073 -1
186.0589 C11H7FN2+ 1 186.0588 0.82
186.102 C11H12N3+ 1 186.1026 -3.19
187.0667 C11H8FN2+ 1 187.0666 0.41
188.0507 C11H7FNO+ 1 188.0506 0.7
188.0746 C11H9FN2+ 1 188.0744 1.13
189.0457 C10H6FN2O+ 1 189.0459 -0.67
189.0824 C11H10FN2+ 1 189.0823 0.57
190.0303 C10H5FNO2+ 1 190.0299 2.25
190.0537 C10H7FN2O+ 1 190.0537 0.14
190.0664 C11H9FNO+ 1 190.0663 0.53
190.0901 C11H11FN2+ 1 190.0901 -0.04
191.0616 C10H8FN2O+ 1 191.0615 0.43
191.074 C11H10FNO+ 1 191.0741 -0.33
191.0982 C11H12FN2+ 1 191.0979 1.66
192.0694 C10H9FN2O+ 1 192.0693 0.25
192.0821 C11H11FNO+ 1 192.0819 1
193.0537 C10H8FNO2+ 1 193.0534 1.62
193.0774 C10H10FN2O+ 1 193.0772 1
195.033 C9H6FNO3+ 1 195.0326 1.99
196.087 C12H10N3+ 1 196.0869 0.44
197.0483 C9H8FNO3+ 1 197.0483 -0.06
197.0713 C12H9N2O+ 2 197.0709 1.78
197.0947 C12H11N3+ 1 197.0947 -0.45
198.0661 C11H8N3O+ 1 198.0662 -0.6
198.0788 C12H10N2O+ 1 198.0788 0.03
198.1026 C12H12N3+ 1 198.1026 0.13
199.0864 C12H11N2O+ 1 199.0866 -1.05
200.0813 C11H10N3O+ 1 200.0818 -2.79
201.0826 C12H10FN2+ 1 201.0823 1.83
201.1027 C12H13N2O+ 2 201.1022 2.14
202.0545 C11H7FN2O+ 1 202.0537 3.95
202.0907 C12H11FN2+ 1 202.0901 2.88
203.0616 C11H8FN2O+ 1 203.0615 0.65
203.0982 C12H12FN2+ 1 203.0979 1.22
204.0694 C11H9FN2O+ 1 204.0693 0.38
204.1059 C12H13FN2+ 1 204.1057 0.79
205.0773 C11H10FN2O+ 1 205.0772 0.55
206.0851 C11H11FN2O+ 1 206.085 0.33
207.0564 C10H8FN2O2+ 1 207.0564 -0.16
207.0929 C11H12FN2O+ 1 207.0928 0.2
210.0663 C12H8N3O+ 1 210.0662 0.34
210.1024 C13H12N3+ 1 210.1026 -0.92
211.0871 C13H11N2O+ 2 211.0866 2.51
211.1105 C13H13N3+ 1 211.1104 0.29
212.0823 C12H10N3O+ 3 212.0818 1.99
213.0905 C12H11N3O+ 3 213.0897 3.83
213.1024 C13H13N2O+ 2 213.1022 0.94
215.0252 C11H4FN2O2+ 1 215.0251 0.36
215.0609 C12H8FN2O+ 2 215.0615 -2.64
215.0981 C13H12FN2+ 1 215.0979 0.68
216.0699 C12H9FN2O+ 1 216.0693 2.49
217.0408 C11H6FN2O2+ 1 217.0408 -0.1
217.0772 C12H10FN2O+ 1 217.0772 0.1
218.0488 C11H7FN2O2+ 1 218.0486 0.66
218.062 C12H9FNO2+ 1 218.0612 3.93
218.0851 C12H11FN2O+ 1 218.085 0.54
219.0562 C11H8FN2O2+ 2 219.0564 -1.2
219.0929 C12H12FN2O+ 1 219.0928 0.42
221.0719 C11H10FN2O2+ 2 221.0721 -0.64
223.0639 C11H10FNO3+ 1 223.0639 -0.1
224.0451 C12H6N3O2+ 1 224.0455 -1.53
224.0821 C13H10N3O+ 3 224.0818 1.35
224.1189 C14H14N3+ 3 224.1182 2.93
225.0528 C12H7N3O2+ 1 225.0533 -2.26
225.0899 C10H12FN3O2+ 3 225.0908 -3.94
225.1024 C14H13N2O+ 2 225.1022 0.67
225.1263 C14H15N3+ 3 225.126 1.25
226.0614 C12H8N3O2+ 3 226.0611 1.49
226.0976 C13H12N3O+ 2 226.0975 0.71
226.1338 C14H16N3+ 1 226.1339 -0.24
227.0814 C13H11N2O2+ 1 227.0815 -0.5
227.1052 C13H13N3O+ 1 227.1053 -0.5
227.1175 C14H15N2O+ 1 227.1179 -1.49
228.1133 C13H14N3O+ 2 228.1131 0.62
230.0492 C12H7FN2O2+ 1 230.0486 2.75
230.0835 C16H10N2+ 1 230.0838 -1.43
230.1088 C13H13FN3+ 1 230.1088 0.12
231.0567 C12H8FN2O2+ 1 231.0564 1.07
232.0648 C12H9FN2O2+ 1 232.0643 2.43
233.1084 C13H14FN2O+ 2 233.1085 -0.33
235.0509 C11H8FN2O3+ 2 235.0513 -1.9
235.0881 C12H12FN2O2+ 1 235.0877 1.44
238.0608 C13H8N3O2+ 1 238.0611 -1.27
238.1338 C15H16N3+ 1 238.1339 -0.35
239.0818 C14H11N2O2+ 2 239.0815 1.11
243.0566 C13H8FN2O2+ 1 243.0564 0.69
245.0721 C13H10FN2O2+ 2 245.0721 -0.05
245.1084 C14H14FN2O+ 1 245.1085 -0.4
246.1036 C13H13FN3O+ 2 246.1037 -0.47
246.1398 C14H17FN3+ 1 246.1401 -1.35
249.0671 C12H10FN2O3+ 1 249.067 0.57
252.0769 C14H10N3O2+ 3 252.0768 0.38
253.0847 C14H11N3O2+ 3 253.0846 0.64
254.0925 C14H12N3O2+ 3 254.0924 0.58
254.1284 C15H16N3O+ 1 254.1288 -1.41
256.146 C12H19FN3O2+ 1 256.1456 1.59
258.1404 C15H17FN3+ 1 258.1401 1.04
259.0877 C14H12FN2O2+ 1 259.0877 -0.05
263.0826 C16H11N2O2+ 2 263.0815 4.17
272.0832 C14H11FN3O2+ 2 272.083 0.69
272.1032 C14H14N3O3+ 1 272.103 0.71
273.0904 C14H12FN3O2+ 1 273.0908 -1.34
274.0987 C14H13FN3O2+ 2 274.0986 0.29
274.1347 C15H17FN3O+ 1 274.135 -1.19
277.099 C14H14FN2O3+ 1 277.0983 2.57
282.1237 C16H16N3O2+ 2 282.1237 -0.05
292.1093 C14H15FN3O3+ 1 292.1092 0.42
300.1342 C16H18N3O3+ 1 300.1343 -0.33
302.13 C16H17FN3O2+ 1 302.1299 0.26
320.1409 C16H19FN3O3+ 1 320.1405 1.23
PK$NUM_PEAK: 188
PK$PEAK: m/z int. rel.int.
56.0495 13466.1 5
58.0652 7553 2
70.0652 38056.1 14
109.0448 8013.1 3
110.0403 3721.9 1
115.0544 5009.5 1
116.0495 20827.1 8
117.0574 6565.8 2
122.0403 6997.2 2
128.0496 4866.1 1
130.0653 18805.3 7
134.0402 8740.4 3
135.048 25450 9
136.0557 58568.5 22
137.0267 6278.5 2
137.064 4847.1 1
140.0493 4261.5 1
142.0647 10267 3
143.0604 14198.4 5
143.0731 8052.8 3
144.0445 16647 6
144.0556 10639.4 4
144.0808 6812.5 2
148.0558 50056.4 19
149.0508 12140.5 4
149.0636 9780.9 3
150.0589 7159.4 2
150.0716 15261.5 5
151.043 11145.1 4
151.0666 17277.1 6
152.0503 7541.4 2
152.0745 96069.2 37
155.0605 20571.8 7
156.0682 37465.8 14
157.0761 30919.9 11
158.0603 12778.8 4
159.0919 18885.8 7
160.0563 8040.5 3
161.0511 15137 5
161.0636 27422 10
162.0351 45254.3 17
162.0593 10867.7 4
162.0716 15090.2 5
163.0429 38771.1 14
163.0668 103132.3 39
163.0787 9644.5 3
164.0507 51589.4 19
165.046 11756.4 4
165.0585 27435.7 10
165.0823 203900.9 78
167.0606 9416.8 3
169.0761 20987.3 8
170.0712 13101.4 5
170.0838 7230.6 2
171.0554 8755.1 3
171.0918 67446 26
172.0558 4328.4 1
172.0759 26027.9 10
174.059 14314 5
175.0667 60791 23
176.0509 30152.8 11
176.0745 293551.5 113
177.0463 7276.3 2
177.0586 32693.2 12
177.0823 54373.6 20
178.0291 7793 3
178.0538 36984.3 14
178.0663 32462.4 12
178.0898 12630.2 4
179.0616 102337.8 39
179.0745 11842.3 4
179.098 106070.4 40
183.079 8323.1 3
183.0915 18471.5 7
184.0633 35450.2 13
184.0868 5310.7 2
185.071 146499.2 56
185.1071 14763.5 5
186.0589 14730.8 5
186.102 4857.2 1
187.0667 71237 27
188.0507 26048.4 10
188.0746 8270.3 3
189.0457 37182 14
189.0824 357978.1 138
190.0303 9376.9 3
190.0537 32341.5 12
190.0664 64753.1 24
190.0901 23551.1 9
191.0616 163453.5 63
191.074 35429 13
191.0982 31884.6 12
192.0694 23275.2 8
192.0821 9461.4 3
193.0537 12175.9 4
193.0774 29544.9 11
195.033 15260.5 5
196.087 20049.2 7
197.0483 14674.4 5
197.0713 13121.6 5
197.0947 22963.4 8
198.0661 38415.9 14
198.0788 21993.1 8
198.1026 69927 26
199.0864 11772.4 4
200.0813 9440.3 3
201.0826 12460.2 4
201.1027 6759 2
202.0545 11911.2 4
202.0907 11087.6 4
203.0616 559833.6 215
203.0982 63038.6 24
204.0694 218940.1 84
204.1059 248085.6 95
205.0773 783479.9 302
206.0851 49917.2 19
207.0564 18147.4 6
207.0929 80592.2 31
210.0663 7936.1 3
210.1024 18523.5 7
211.0871 8388.3 3
211.1105 117803.1 45
212.0823 20714.1 7
213.0905 7406.8 2
213.1024 24449.8 9
215.0252 8630.9 3
215.0609 4994.5 1
215.0981 29355.8 11
216.0699 8802.6 3
217.0408 36395.4 14
217.0772 78512.8 30
218.0488 19828.7 7
218.062 8132.3 3
218.0851 122247.6 47
219.0562 11778.2 4
219.0929 190561.4 73
221.0719 18005.4 6
223.0639 41541.7 16
224.0451 16174.3 6
224.0821 16302 6
224.1189 7356.3 2
225.0528 17755.5 6
225.0899 33590.1 12
225.1024 10922.1 4
225.1263 15528.6 5
226.0614 38551.8 14
226.0976 143579.8 55
226.1338 42696.4 16
227.0814 9262.1 3
227.1052 11187.6 4
227.1175 11617.1 4
228.1133 15883.1 6
230.0492 6356.9 2
230.0835 4643.3 1
230.1088 26308.7 10
231.0567 2590930.3 999
232.0648 14139.4 5
233.1084 349221.5 134
235.0509 7239 2
235.0881 6638.7 2
238.0608 13507.3 5
238.1338 6992.5 2
239.0818 7625.9 2
243.0566 12097.3 4
245.0721 84327.4 32
245.1084 8420.8 3
246.1036 6048.1 2
246.1398 7899.2 3
249.0671 41540.7 16
252.0769 27570.8 10
253.0847 42475.4 16
254.0925 345252.5 133
254.1284 65682.5 25
256.146 8295.3 3
258.1404 43145.5 16
259.0877 55087 21
263.0826 15045.9 5
272.0832 13803.7 5
272.1032 71559.2 27
273.0904 7645.5 2
274.0987 144887.7 55
274.1347 30571.7 11
277.099 5135.8 1
282.1237 326491.8 125
292.1093 41651 16
300.1342 73854.4 28
302.13 621915.3 239
320.1409 175019.1 67
//
