MassBank Record: EA023207



 Norfloxacin; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: 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 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 //