MassBank Record: EA027606



 Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA027606
RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 75%; 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 276

CH$NAME: Ciprofloxacin CH$NAME: 1-cyclopropyl-6-fluoro-4-keto-7-piperazin-4-ium-1-yl-quinoline-3-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H18F1N3O3 CH$EXACT_MASS: 331.1332 CH$SMILES: C(C1)C1N(C=C(C-2=O)C(=O)O)-c(cc(c3F)N(CCN4)CC4)c2c3 CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) CH$LINK: CAS 85721-33-1 CH$LINK: KEGG C05349 CH$LINK: PUBCHEM CID:2764 CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2662
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 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 4.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 332.1415 MS$FOCUSED_ION: PRECURSOR_M/Z 332.1405 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-0290000000-97cd08c23e39dd2412ec PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -1.53 70.0653 C4H8N+ 1 70.0651 1.77 109.0452 C7H6F+ 1 109.0448 3.35 115.0545 C9H7+ 2 115.0542 2.38 116.0496 C8H6N+ 1 116.0495 0.73 117.0569 C8H7N+ 1 117.0573 -3.42 128.0491 C9H6N+ 1 128.0495 -2.62 128.0624 C10H8+ 2 128.0621 2.95 129.0705 C10H9+ 2 129.0699 4.83 130.0651 C9H8N+ 1 130.0651 -0.27 131.0607 C8H7N2+ 1 131.0604 2.48 134.0401 C8H5FN+ 1 134.0401 0.12 134.0607 C8H8NO+ 2 134.06 4.85 135.048 C8H6FN+ 1 135.0479 0.97 136.0558 C8H7FN+ 1 136.0557 0.78 141.0569 C10H7N+ 1 141.0573 -2.91 142.0648 C10H8N+ 1 142.0651 -2.64 143.0604 C9H7N2+ 1 143.0604 0.11 148.0558 C9H7FN+ 1 148.0557 0.65 149.0513 C8H6FN2+ 1 149.051 2.6 150.0714 C9H9FN+ 1 150.0714 0.04 154.0652 C11H8N+ 1 154.0651 0.55 155.0607 C10H7N2+ 1 155.0604 2.1 155.0737 C11H9N+ 2 155.073 4.77 156.0683 C10H8N2+ 1 156.0682 0.77 156.0811 C11H10N+ 1 156.0808 2.27 160.0564 C10H7FN+ 1 160.0557 4.54 161.0514 C9H6FN2+ 1 161.051 3.09 162.0351 C9H5FNO+ 1 162.035 0.94 162.0584 C9H7FN2+ 1 162.0588 -2.58 162.0708 C10H9FN+ 1 162.0714 -3.23 163.0431 C9H6FNO+ 1 163.0428 1.94 163.0669 C9H8FN2+ 1 163.0666 1.82 164.0509 C9H7FNO+ 1 164.0506 1.66 167.0609 C11H7N2+ 2 167.0604 3.08 168.0682 C11H8N2+ 1 168.0682 0.24 169.0761 C11H9N2+ 1 169.076 0.39 171.0552 C10H7N2O+ 1 171.0553 -0.46 172.0558 C11H7FN+ 1 172.0557 0.38 173.0642 C11H8FN+ 1 173.0635 3.94 174.0586 C10H7FN2+ 1 174.0588 -0.85 174.0717 C11H9FN+ 1 174.0714 2.16 175.0667 C10H8FN2+ 1 175.0666 0.33 175.0789 C11H10FN+ 1 175.0792 -1.31 176.0509 C10H7FNO+ 1 176.0506 1.66 176.0745 C10H9FN2+ 1 176.0744 0.47 177.0456 C9H6FN2O+ 2 177.0459 -1.68 177.0573 C13H7N+ 1 177.0573 0 177.0828 C10H10FN2+ 1 177.0823 2.98 178.054 C9H7FN2O+ 1 178.0537 1.95 179.0616 C9H8FN2O+ 1 179.0615 0.57 180.0457 C9H7FNO2+ 1 180.0455 1.04 182.0838 C12H10N2+ 1 182.0838 -0.44 183.0687 C12H9NO+ 2 183.0679 4.4 183.0918 C12H11N2+ 1 183.0917 0.52 184.0637 C11H8N2O+ 2 184.0631 3.13 185.0707 C11H9N2O+ 1 185.0709 -1.24 186.0718 C12H9FN+ 1 186.0714 2.29 187.0668 C11H8FN2+ 1 187.0666 1.11 188.0501 C11H7FNO+ 2 188.0506 -2.7 188.0749 C11H9FN2+ 1 188.0744 2.72 189.046 C10H6FN2O+ 1 189.0459 0.65 189.0826 C11H10FN2+ 1 189.0823 1.68 190.0536 C10H7FN2O+ 1 190.0537 -0.28 190.0907 C11H11FN2+ 1 190.0901 3.43 191.0616 C10H8FN2O+ 1 191.0615 0.54 195.0916 C13H11N2+ 1 195.0917 -0.23 197.0711 C12H9N2O+ 1 197.0709 0.76 197.107 C13H13N2+ 1 197.1073 -1.9 200.0509 C12H7FNO+ 1 200.0506 1.56 201.0578 C12H8FNO+ 2 201.0584 -3.05 201.0825 C12H10FN2+ 1 201.0823 1.08 202.0303 C11H5FNO2+ 1 202.0299 2.26 202.0653 C12H9FNO+ 2 202.0663 -4.74 202.0899 C12H11FN2+ 1 202.0901 -0.68 203.0618 C11H8FN2O+ 1 203.0615 1.24 204.0696 C11H9FN2O+ 1 204.0693 1.36 205.0773 C11H10FN2O+ 1 205.0772 0.6 210.0809 C10H11FN2O2+ 1 210.0799 4.58 210.1033 C10H13FN3O+ 3 210.1037 -2.08 215.026 C11H4FN2O2+ 1 215.0251 3.9 215.0617 C12H8FN2O+ 1 215.0615 0.76 215.0983 C13H12FN2+ 1 215.0979 1.89 216.0323 C11H5FN2O2+ 2 216.033 -3.13 216.0704 C12H9FN2O+ 1 216.0693 4.71 216.1062 C13H13FN2+ 1 216.1057 2.32 217.0407 C11H6FN2O2+ 2 217.0408 -0.33 217.0781 C12H10FN2O+ 1 217.0772 4.53 217.1133 C13H14FN2+ 1 217.1136 -1.03 218.0484 C11H7FN2O2+ 2 218.0486 -0.9 218.086 C12H11FN2O+ 1 218.085 4.48 219.0925 C12H12FN2O+ 2 219.0928 -1.59 223.0873 C14H11N2O+ 2 223.0866 3.36 224.0461 C9H7FN3O3+ 3 224.0466 -2.26 224.0822 C13H10N3O+ 3 224.0818 1.7 225.0556 C14H9O3+ 1 225.0546 4.22 225.1013 C14H13N2O+ 1 225.1022 -4.35 226.0979 C13H12N3O+ 3 226.0975 2 227.0985 C14H12FN2+ 1 227.0979 2.41 229.0396 C15H5N2O+ 2 229.0396 0 229.0771 C13H10FN2O+ 2 229.0772 -0.34 231.0567 C12H8FN2O2+ 1 231.0564 0.99 235.0639 C12H10FNO3+ 2 235.0639 -0.31 238.0973 C14H12N3O+ 1 238.0975 -0.92 238.1337 C15H16N3+ 1 238.1339 -0.77 240.1124 C14H14N3O+ 1 240.1131 -2.91 243.0564 C13H8FN2O2+ 2 243.0564 -0.01 243.0927 C14H12FN2O+ 2 243.0928 -0.48 245.1087 C14H14FN2O+ 1 245.1085 0.78 249.0668 C12H10FN2O3+ 2 249.067 -0.63 253.0834 C14H11N3O2+ 1 253.0846 -4.5 257.072 C14H10FN2O2+ 2 257.0721 -0.13 260.1196 C14H15FN3O+ 2 260.1194 0.9 266.0926 C15H12N3O2+ 3 266.0924 0.55 266.1281 C16H16N3O+ 1 266.1288 -2.7 272.0835 C14H11FN3O2+ 2 272.083 1.98 272.1194 C15H15FN3O+ 2 272.1194 -0.02 273.0931 C16H14FO3+ 1 273.0921 3.45 274.0973 C14H13FN3O2+ 2 274.0986 -4.78 288.1623 C15H19FN5+ 1 288.1619 1.53 294.1243 C17H16N3O2+ 2 294.1237 2.06 332.1403 C17H19FN3O3+ 1 332.1405 -0.65 PK$NUM_PEAK: 122 PK$PEAK: m/z int. rel.int. 56.0494 10682.3 1 70.0653 53049.9 5 109.0452 31264.6 3 115.0545 11973.3 1 116.0496 70776.7 7 117.0569 10739.8 1 128.0491 9600.3 1 128.0624 16912.8 1 129.0705 17139.2 1 130.0651 25293 2 131.0607 22481.7 2 134.0401 22135.8 2 134.0607 11287 1 135.048 113887 12 136.0558 139159.8 14 141.0569 10074 1 142.0648 31444.7 3 143.0604 15125.5 1 148.0558 139528.8 14 149.0513 16488.3 1 150.0714 19704 2 154.0652 49871.2 5 155.0607 46070.8 4 155.0737 24441.2 2 156.0683 65306.6 7 156.0811 34930.5 3 160.0564 11216.9 1 161.0514 34218.2 3 162.0351 40802.9 4 162.0584 11223.7 1 162.0708 31282.7 3 163.0431 22068.3 2 163.0669 71705.8 7 164.0509 16215.8 1 167.0609 9572.9 1 168.0682 15388 1 169.0761 82561.6 8 171.0552 12337.9 1 172.0558 42092.6 4 173.0642 20365.7 2 174.0586 60852.4 6 174.0717 100052.9 10 175.0667 110048.4 11 175.0789 43735.4 4 176.0509 50352.9 5 176.0745 276198.8 29 177.0456 12588.6 1 177.0573 19932.2 2 177.0828 13650.2 1 178.054 55887.7 6 179.0616 20121.4 2 180.0457 14414.2 1 182.0838 65574 7 183.0687 19883.5 2 183.0918 32419.9 3 184.0637 69723 7 185.0707 45685.8 4 186.0718 9993.7 1 187.0668 96372.6 10 188.0501 51735.9 5 188.0749 36178.4 3 189.046 509969.3 54 189.0826 128852.7 13 190.0536 54829.9 5 190.0907 15490.1 1 191.0616 232394.3 24 195.0916 26117.5 2 197.0711 33049.2 3 197.107 9369.1 1 200.0509 14796.5 1 201.0578 34087.7 3 201.0825 88158.9 9 202.0303 13042.9 1 202.0653 119501.4 12 202.0899 50657.5 5 203.0618 1016724.2 109 204.0696 362123.6 38 205.0773 469003.4 50 210.0809 9588.5 1 210.1033 9926.6 1 215.026 37547.5 4 215.0617 91287.8 9 215.0983 68017.2 7 216.0323 24730.1 2 216.0704 45846.9 4 216.1062 28532.4 3 217.0407 45017.3 4 217.0781 120665.4 12 217.1133 30890.3 3 218.0484 86348.2 9 218.086 30949.9 3 219.0925 22350.4 2 223.0873 12991.7 1 224.0461 42510.4 4 224.0822 18811.5 2 225.0556 30629.4 3 225.1013 37751 4 226.0979 23545 2 227.0985 25588.6 2 229.0396 14077 1 229.0771 156109.6 16 231.0567 9298116.9 999 235.0639 34422.4 3 238.0973 38079.1 4 238.1337 11555.9 1 240.1124 14503.6 1 243.0564 38869.2 4 243.0927 45371.3 4 245.1087 256058.7 27 249.0668 99722 10 253.0834 16502.7 1 257.072 23352.5 2 260.1196 11290 1 266.0926 44501.2 4 266.1281 25104.2 2 272.0835 17393.2 1 272.1194 23729.6 2 273.0931 10203.8 1 274.0973 10000.9 1 288.1623 33381.4 3 294.1243 57089 6 332.1403 68857.7 7 //