MassBank Record: EA023212



 Norfloxacin; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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 //