MassBank Record: EA023213



 Norfloxacin; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023213
RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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: C16H18F1N3O3 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 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-0970000000-06c84236dac00c44e42e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 0.08 58.065 C3H8N+ 1 58.0651 -1.48 70.0652 C4H8N+ 1 70.0651 0.92 89.0387 C7H5+ 2 89.0386 0.82 92.0493 C6H6N+ 1 92.0495 -1.47 103.0542 C8H7+ 2 103.0542 -0.36 107.0292 C7H4F+ 1 107.0292 0.52 109.0448 C7H6F+ 1 109.0448 0.32 110.0402 C6H5FN+ 1 110.0401 1.24 115.0543 C9H7+ 2 115.0542 0.46 116.0495 C8H6N+ 1 116.0495 0.47 117.0573 C8H7N+ 1 117.0573 0.34 122.04 C7H5FN+ 1 122.0401 -0.03 128.0496 C9H6N+ 1 128.0495 0.66 129.0574 C9H7N+ 1 129.0573 0.85 130.0652 C9H8N+ 1 130.0651 0.73 131.0604 C8H7N2+ 1 131.0604 0.12 132.0244 C8H3FN+ 1 132.0244 -0.03 133.0448 C9H6F+ 1 133.0448 0.26 134.0401 C8H5FN+ 1 134.0401 0.2 134.06 C8H8NO+ 1 134.06 -0.3 135.0479 C8H6FN+ 1 135.0479 0.53 136.0558 C8H7FN+ 1 136.0557 0.49 137.0272 C7H4FNO+ 1 137.0271 0.49 137.0512 C7H6FN2+ 1 137.051 1.95 137.0636 C8H8FN+ 1 137.0635 0.66 140.0494 C10H6N+ 1 140.0495 -0.54 142.0651 C10H8N+ 1 142.0651 -0.25 143.0604 C9H7N2+ 1 143.0604 0.32 143.073 C10H9N+ 1 143.073 0.41 144.0445 C9H6NO+ 1 144.0444 0.48 144.0556 C8H6N3+ 1 144.0556 -0.03 144.0806 C10H10N+ 1 144.0808 -1.08 146.0402 C9H5FN+ 1 146.0401 1.07 147.0483 C9H6FN+ 1 147.0479 2.8 148.0558 C9H7FN+ 1 148.0557 0.65 149.051 C8H6FN2+ 1 149.051 0.18 149.0635 C9H8FN+ 1 149.0635 -0.06 150.0354 C8H5FNO+ 1 150.035 2.61 150.0586 C8H7FN2+ 1 150.0588 -1.25 150.0714 C9H9FN+ 1 150.0714 0.31 151.0427 C8H6FNO+ 1 151.0428 -0.42 151.0665 C8H8FN2+ 1 151.0666 -0.55 152.0507 C8H7FNO+ 1 152.0506 0.34 152.0745 C8H9FN2+ 1 152.0744 0.47 155.0605 C10H7N2+ 1 155.0604 0.49 156.0683 C10H8N2+ 1 156.0682 0.64 157.0761 C10H9N2+ 1 157.076 0.48 158.0603 C10H8NO+ 1 158.06 1.64 159.0919 C10H11N2+ 1 159.0917 1.42 160.0434 C9H5FN2+ 1 160.0431 1.58 160.0558 C10H7FN+ 1 160.0557 0.66 161.0273 C9H4FNO+ 1 161.0271 0.66 161.051 C9H6FN2+ 1 161.051 0.54 161.0636 C10H8FN+ 1 161.0635 0.44 162.0351 C9H5FNO+ 1 162.035 0.5 162.0588 C9H7FN2+ 1 162.0588 0.07 162.0716 C10H9FN+ 1 162.0714 1.33 163.0428 C9H6FNO+ 1 163.0428 0.35 163.0667 C9H8FN2+ 1 163.0666 0.41 163.0788 C10H10FN+ 1 163.0792 -2.57 164.0507 C9H7FNO+ 1 164.0506 0.68 164.0747 C9H9FN2+ 1 164.0744 1.6 165.046 C8H6FN2O+ 1 165.0459 0.62 165.0582 C9H8FNO+ 1 165.0584 -1.48 165.0824 C9H10FN2+ 1 165.0823 0.83 167.0606 C11H7N2+ 1 167.0604 1.05 169.0169 C7H4FNO3+ 1 169.017 -0.37 169.076 C11H9N2+ 1 169.076 -0.32 170.0712 C10H8N3+ 1 170.0713 -0.43 170.0838 C11H10N2+ 1 170.0838 -0.53 171.0552 C10H7N2O+ 1 171.0553 -0.4 171.0918 C11H11N2+ 1 171.0917 0.5 172.0556 C11H7FN+ 1 172.0557 -0.84 172.0755 C11H10NO+ 1 172.0757 -1.11 173.0509 C10H6FN2+ 1 173.051 -0.36 174.0351 C10H5FNO+ 1 174.035 0.76 174.0589 C10H7FN2+ 1 174.0588 0.93 175.0303 C9H4FN2O+ 1 175.0302 0.7 175.0667 C10H8FN2+ 1 175.0666 0.61 176.0509 C10H7FNO+ 1 176.0506 1.66 176.0745 C10H9FN2+ 1 176.0744 0.3 177.0457 C9H6FN2O+ 1 177.0459 -0.78 177.0585 C10H8FNO+ 1 177.0584 0.26 177.0823 C10H10FN2+ 1 177.0823 0.49 178.0537 C9H7FN2O+ 1 178.0537 0.27 178.0663 C10H9FNO+ 1 178.0663 0.06 179.0615 C9H8FN2O+ 1 179.0615 0.07 179.0745 C10H10FNO+ 1 179.0741 2.38 179.0981 C10H12FN2+ 1 179.0979 0.82 180.0453 C9H7FNO2+ 1 180.0455 -1.24 181.0759 C12H9N2+ 1 181.076 -0.58 182.0713 C11H8N3+ 1 182.0713 0.09 182.0842 C9H11FN2O+ 2 182.085 -4.19 183.0553 C11H7N2O+ 1 183.0553 -0.21 183.0792 C11H9N3+ 1 183.0791 0.33 183.0919 C12H11N2+ 1 183.0917 1.18 184.0632 C11H8N2O+ 1 184.0631 0.57 184.0867 C11H10N3+ 1 184.0869 -1.38 185.071 C11H9N2O+ 1 185.0709 0.54 186.0588 C11H7FN2+ 1 186.0588 0.33 187.0667 C11H8FN2+ 1 187.0666 0.52 188.0381 C10H5FN2O+ 1 188.038 0.25 188.0507 C11H7FNO+ 1 188.0506 0.49 188.0747 C11H9FN2+ 1 188.0744 1.39 189.0457 C10H6FN2O+ 1 189.0459 -0.78 189.0824 C11H10FN2+ 1 189.0823 0.78 190.0299 C10H5FNO2+ 1 190.0299 0.04 190.0537 C10H7FN2O+ 1 190.0537 0.09 190.0664 C11H9FNO+ 1 190.0663 0.64 190.09 C11H11FN2+ 1 190.0901 -0.25 191.0616 C10H8FN2O+ 1 191.0615 0.48 191.0742 C11H10FNO+ 1 191.0741 0.71 191.0984 C11H12FN2+ 1 191.0979 2.34 192.0696 C10H9FN2O+ 1 192.0693 1.39 192.0818 C11H11FNO+ 1 192.0819 -0.72 193.0536 C10H8FNO2+ 1 193.0534 1.3 193.077 C10H10FN2O+ 1 193.0772 -0.71 195.0327 C9H6FNO3+ 1 195.0326 0.35 196.0872 C12H10N3+ 2 196.0869 1.15 197.0486 C9H8FNO3+ 1 197.0483 1.76 197.0711 C12H9N2O+ 2 197.0709 0.82 197.0948 C12H11N3+ 1 197.0947 0.46 197.1081 C13H13N2+ 2 197.1073 4.19 198.0664 C11H8N3O+ 2 198.0662 0.92 198.0789 C12H10N2O+ 2 198.0788 0.89 198.1027 C12H12N3+ 1 198.1026 0.59 199.0494 C11H7N2O2+ 1 199.0502 -3.99 199.075 C8H10FN3O2+ 3 199.0752 -1.04 199.0871 C12H11N2O+ 2 199.0866 2.77 201.0824 C12H10FN2+ 1 201.0823 0.83 202.0294 C11H5FNO2+ 2 202.0299 -2.54 202.0536 C11H7FN2O+ 1 202.0537 -0.61 202.09 C12H11FN2+ 1 202.0901 -0.58 203.0616 C11H8FN2O+ 1 203.0615 0.55 203.0982 C12H12FN2+ 1 203.0979 1.27 204.0694 C11H9FN2O+ 1 204.0693 0.38 204.1059 C12H13FN2+ 1 204.1057 0.6 205.0772 C11H10FN2O+ 1 205.0772 0.4 206.085 C11H11FN2O+ 1 206.085 -0.16 207.0561 C10H8FN2O2+ 2 207.0564 -1.46 207.0928 C11H12FN2O+ 1 207.0928 0.11 210.0659 C12H8N3O+ 1 210.0662 -1.52 210.1025 C13H12N3+ 1 210.1026 -0.49 211.0871 C13H11N2O+ 2 211.0866 2.18 211.1106 C13H13N3+ 2 211.1104 0.81 212.0822 C12H10N3O+ 3 212.0818 1.61 213.102 C13H13N2O+ 1 213.1022 -1.26 215.0254 C11H4FN2O2+ 1 215.0251 1.06 215.0615 C12H8FN2O+ 1 215.0615 0.1 215.0978 C13H12FN2+ 1 215.0979 -0.39 216.0329 C11H5FN2O2+ 1 216.033 -0.08 216.07 C12H9FN2O+ 1 216.0693 3.18 217.0409 C11H6FN2O2+ 1 217.0408 0.54 217.0773 C12H10FN2O+ 1 217.0772 0.56 218.0485 C11H7FN2O2+ 2 218.0486 -0.67 218.062 C12H9FNO2+ 1 218.0612 3.93 218.0852 C12H11FN2O+ 1 218.085 0.77 219.0565 C11H8FN2O2+ 1 219.0564 0.4 219.0927 C12H12FN2O+ 2 219.0928 -0.31 221.0722 C11H10FN2O2+ 1 221.0721 0.62 223.0639 C11H10FNO3+ 1 223.0639 0.03 224.0455 C12H6N3O2+ 2 224.0455 0.17 224.0822 C13H10N3O+ 3 224.0818 1.39 224.1189 C14H14N3+ 3 224.1182 2.97 225.0532 C12H7N3O2+ 1 225.0533 -0.48 225.0899 C10H12FN3O2+ 3 225.0908 -3.8 225.1264 C14H15N3+ 3 225.126 1.6 226.061 C12H8N3O2+ 1 226.0611 -0.41 226.0975 C13H12N3O+ 2 226.0975 0.18 226.1335 C14H16N3+ 1 226.1339 -1.52 227.0823 C13H11N2O2+ 2 227.0815 3.33 230.0487 C12H7FN2O2+ 1 230.0486 0.36 230.1086 C13H13FN3+ 1 230.1088 -1.01 231.0567 C12H8FN2O2+ 1 231.0564 0.99 232.0644 C12H9FN2O2+ 1 232.0643 0.53 233.1079 C13H14FN2O+ 2 233.1085 -2.22 235.0517 C11H8FN2O3+ 1 235.0513 1.33 238.0614 C13H8N3O2+ 3 238.0611 1.42 238.1341 C15H16N3+ 2 238.1339 0.78 243.0567 C13H8FN2O2+ 1 243.0564 1.23 245.0723 C13H10FN2O2+ 1 245.0721 1.01 249.0671 C12H10FN2O3+ 1 249.067 0.53 252.0766 C14H10N3O2+ 2 252.0768 -0.45 253.0848 C14H11N3O2+ 3 253.0846 0.96 254.0925 C14H12N3O2+ 3 254.0924 0.42 254.1288 C15H16N3O+ 2 254.1288 0.16 258.1396 C15H17FN3+ 1 258.1401 -1.87 259.0876 C14H12FN2O2+ 1 259.0877 -0.63 263.0824 C16H11N2O2+ 2 263.0815 3.48 272.0825 C14H11FN3O2+ 1 272.083 -1.77 272.1032 C14H14N3O3+ 1 272.103 0.93 274.0987 C14H13FN3O2+ 2 274.0986 0.4 282.1241 C16H16N3O2+ 2 282.1237 1.41 292.1098 C14H15FN3O3+ 1 292.1092 2.14 302.1289 C16H17FN3O2+ 1 302.1299 -3.28 PK$NUM_PEAK: 196 PK$PEAK: m/z int. rel.int. 56.0495 9641.9 4 58.065 4160.9 2 70.0652 17031.5 8 89.0387 11319.7 5 92.0493 6860 3 103.0542 7290.9 3 107.0292 5762.4 2 109.0448 27379.5 13 110.0402 7453.2 3 115.0543 15457.7 7 116.0495 56725.9 28 117.0573 15922.1 7 122.04 24894.9 12 128.0496 22798.9 11 129.0574 8118.6 4 130.0652 54969.8 27 131.0604 17984.3 8 132.0244 8026.5 3 133.0448 14536.2 7 134.0401 43413.2 21 134.06 15665.8 7 135.0479 88172.4 43 136.0558 100716.1 49 137.0272 14939.9 7 137.0512 13659.5 6 137.0636 12337.6 6 140.0494 13160.1 6 142.0651 11307.7 5 143.0604 30591.3 15 143.073 11351.9 5 144.0445 19438.9 9 144.0556 17784.9 8 144.0806 6940.8 3 146.0402 19351.8 9 147.0483 8009 3 148.0558 223828.8 110 149.051 27804.6 13 149.0635 27527.1 13 150.0354 8273.9 4 150.0586 10230.2 5 150.0714 22251 11 151.0427 29829.3 14 151.0665 15938.5 7 152.0507 15921.4 7 152.0745 162452.4 80 155.0605 70266 34 156.0683 90369.7 44 157.0761 45474.1 22 158.0603 15270.8 7 159.0919 4049.4 2 160.0434 7408.8 3 160.0558 19734.9 9 161.0273 23118.2 11 161.051 51094.1 25 161.0636 57037.6 28 162.0351 95665.1 47 162.0588 37340.1 18 162.0716 27520.5 13 163.0428 61178.7 30 163.0667 99261.8 49 163.0788 6950.7 3 164.0507 62359.9 30 164.0747 4964.4 2 165.046 26858.9 13 165.0582 7784.9 3 165.0824 92115.5 45 167.0606 18171.4 8 169.0169 4838 2 169.076 34432.6 17 170.0712 24024.4 11 170.0838 11333.8 5 171.0552 14374.9 7 171.0918 56997.3 28 172.0556 6813.9 3 172.0755 8732.8 4 173.0509 17280.8 8 174.0351 12016.5 5 174.0589 57431.9 28 175.0303 11333.5 5 175.0667 161719.8 79 176.0509 52590.6 26 176.0745 358632.8 177 177.0457 5295.4 2 177.0585 50043.2 24 177.0823 30394.9 15 178.0537 35916.6 17 178.0663 36894.8 18 179.0615 80581.4 39 179.0745 10152.6 5 179.0981 58637.7 28 180.0453 4201.4 2 181.0759 8905.6 4 182.0713 11874.6 5 182.0842 5100.5 2 183.0553 13541.8 6 183.0792 11899.2 5 183.0919 18043.7 8 184.0632 38086.4 18 184.0867 3696.9 1 185.071 109175 53 186.0588 10926.9 5 187.0667 91191.7 45 188.0381 70687.4 34 188.0507 25503.3 12 188.0747 16267.9 8 189.0457 61829.4 30 189.0824 809028.4 400 190.0299 5475.6 2 190.0537 26192.6 12 190.0664 56544 27 190.09 13801.3 6 191.0616 122762.2 60 191.0742 14085 6 191.0984 17400 8 192.0696 16435.5 8 192.0818 4413.2 2 193.0536 13366.5 6 193.077 19144.7 9 195.0327 21118.5 10 196.0872 29749.7 14 197.0486 7451.6 3 197.0711 13530.7 6 197.0948 19580.3 9 197.1081 5061.1 2 198.0664 27281.7 13 198.0789 22595.2 11 198.1027 32119.9 15 199.0494 3035.9 1 199.075 3747.2 1 199.0871 8757.7 4 201.0824 10325.7 5 202.0294 4302.5 2 202.0536 10760.4 5 202.09 6919.9 3 203.0616 645720.6 319 203.0982 94734.8 46 204.0694 75563.3 37 204.1059 108240.3 53 205.0772 301376.4 149 206.085 5117.2 2 207.0561 6634.1 3 207.0928 26534.1 13 210.0659 7243.3 3 210.1025 22686 11 211.0871 4817.8 2 211.1106 55353.8 27 212.0822 11696.5 5 213.102 7023.8 3 215.0254 19315.1 9 215.0615 7964.2 3 215.0978 14683.2 7 216.0329 21734.2 10 216.07 9653.1 4 217.0409 50856.2 25 217.0773 64304.4 31 218.0485 16167.9 7 218.062 4355.3 2 218.0852 49361.2 24 219.0565 11542.3 5 219.0927 45807.2 22 221.0722 6759.8 3 223.0639 18206.9 9 224.0455 16457.4 8 224.0822 16154.7 7 224.1189 4577.8 2 225.0532 12593.8 6 225.0899 11142.6 5 225.1264 5208.9 2 226.061 24537.1 12 226.0975 50919.5 25 226.1335 5646.8 2 227.0823 6712.2 3 230.0487 5205 2 230.1086 14887 7 231.0567 2020228 999 232.0644 9676.7 4 233.1079 31667.6 15 235.0517 10095.4 4 238.0614 12808 6 238.1341 4800.2 2 243.0567 3691.9 1 245.0723 65318.2 32 249.0671 29913.6 14 252.0766 13829.2 6 253.0848 8150.7 4 254.0925 86253.1 42 254.1288 9388.8 4 258.1396 12220.5 6 259.0876 12734.4 6 263.0824 5023.2 2 272.0825 3321.6 1 272.1032 17868.9 8 274.0987 19569.8 9 282.1241 21215.7 10 292.1098 7502.2 3 302.1289 24400.2 12 //