MassBank Record: EA027605



 Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA027605
RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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-0092000000-3f2bc2af8897693f406a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0496 C3H6N+ 1 56.0495 3.11 58.0651 C3H8N+ 1 58.0651 -0.44 70.0652 C4H8N+ 1 70.0651 1.63 135.0479 C8H6FN+ 1 135.0479 0.38 136.0557 C8H7FN+ 1 136.0557 0.27 148.0556 C9H7FN+ 1 148.0557 -0.9 150.0718 C9H9FN+ 1 150.0714 2.84 151.0666 C8H8FN2+ 1 151.0666 -0.22 156.0684 C10H8N2+ 1 156.0682 1.09 156.0802 C11H10N+ 1 156.0808 -3.43 161.0504 C9H6FN2+ 1 161.051 -3.25 162.0718 C10H9FN+ 1 162.0714 3 163.0672 C9H8FN2+ 1 163.0666 3.72 169.0761 C11H9N2+ 1 169.076 0.62 174.0593 C10H7FN2+ 1 174.0588 3.11 174.0714 C11H9FN+ 1 174.0714 0.55 175.0669 C10H8FN2+ 1 175.0666 1.47 175.0789 C11H10FN+ 1 175.0792 -1.31 176.0502 C10H7FNO+ 2 176.0506 -2.15 176.0745 C10H9FN2+ 1 176.0744 0.35 177.0573 C13H7N+ 1 177.0573 -0.17 178.0539 C9H7FN2O+ 1 178.0537 0.88 182.0835 C12H10N2+ 1 182.0838 -1.7 183.0914 C12H11N2+ 1 183.0917 -1.56 184.0637 C11H8N2O+ 2 184.0631 3.4 187.0671 C11H8FN2+ 1 187.0666 2.66 188.0509 C11H7FNO+ 1 188.0506 1.39 188.0753 C11H9FN2+ 1 188.0744 4.53 189.0458 C10H6FN2O+ 1 189.0459 -0.3 189.0825 C11H10FN2+ 1 189.0823 1.09 190.0544 C10H7FN2O+ 1 190.0537 3.72 191.0616 C10H8FN2O+ 1 191.0615 0.54 197.0714 C12H9N2O+ 2 197.0709 2.24 197.1075 C13H13N2+ 1 197.1073 0.79 201.0828 C12H10FN2+ 1 201.0823 2.52 202.0908 C12H11FN2+ 1 202.0901 3.52 203.0617 C11H8FN2O+ 1 203.0615 1.14 204.0696 C11H9FN2O+ 1 204.0693 1.36 205.0773 C11H10FN2O+ 1 205.0772 0.69 212.082 C12H10N3O+ 2 212.0818 0.62 212.1185 C13H14N3+ 2 212.1182 1.16 215.0616 C12H8FN2O+ 1 215.0615 0.15 215.0978 C13H12FN2+ 1 215.0979 -0.43 216.07 C12H9FN2O+ 1 216.0693 2.81 216.1061 C13H13FN2+ 1 216.1057 1.77 217.0411 C11H6FN2O2+ 1 217.0408 1.56 217.078 C12H10FN2O+ 1 217.0772 3.83 217.1133 C13H14FN2+ 1 217.1136 -0.94 218.0489 C11H7FN2O2+ 1 218.0486 1.43 218.0853 C12H11FN2O+ 1 218.085 1.55 219.0927 C12H12FN2O+ 2 219.0928 -0.4 225.0545 C14H9O3+ 2 225.0546 -0.4 226.0981 C10H13FN3O2+ 3 226.0986 -2.53 229.0771 C13H10FN2O+ 2 229.0772 -0.3 230.0496 C12H7FN2O2+ 1 230.0486 4.23 231.0566 C12H8FN2O2+ 1 231.0564 0.94 231.0932 C13H12FN2O+ 1 231.0928 1.74 235.0635 C12H10FNO3+ 2 235.0639 -1.71 238.0971 C14H12N3O+ 1 238.0975 -1.42 238.1332 C15H16N3+ 1 238.1339 -3.04 239.1056 C14H13N3O+ 3 239.1053 1.32 240.1125 C14H14N3O+ 1 240.1131 -2.49 243.0563 C13H8FN2O2+ 2 243.0564 -0.75 243.0925 C14H12FN2O+ 2 243.0928 -1.14 245.1087 C14H14FN2O+ 1 245.1085 0.78 248.0835 C17H12O2+ 3 248.0832 1.41 249.0671 C12H10FN2O3+ 2 249.067 0.37 252.1138 C15H14N3O+ 3 252.1131 2.58 253.0844 C14H11N3O2+ 1 253.0846 -0.78 257.0729 C14H10FN2O2+ 1 257.0721 3.3 257.1084 C15H14FN2O+ 1 257.1085 -0.34 258.0671 C13H9FN3O2+ 2 258.0673 -0.9 258.1399 C15H17FN3+ 1 258.1401 -0.82 260.12 C14H15FN3O+ 2 260.1194 2.47 266.0927 C15H12N3O2+ 3 266.0924 0.97 266.1297 C16H16N3O+ 2 266.1288 3.24 268.1452 C13H19FN3O2+ 2 268.1456 -1.24 270.1405 C16H17FN3+ 1 270.1401 1.55 271.0865 C15H12FN2O2+ 1 271.0877 -4.73 272.0831 C14H11FN3O2+ 3 272.083 0.58 272.1197 C15H15FN3O+ 2 272.1194 1.08 273.0908 C16H14FO3+ 3 273.0921 -4.79 274.0982 C14H13FN3O2+ 2 274.0986 -1.72 286.1348 C16H17FN3O+ 1 286.135 -0.76 288.1515 C16H19FN3O+ 1 288.1507 2.86 294.1237 C17H16N3O2+ 2 294.1237 0.02 312.1333 C17H18N3O3+ 1 312.1343 -3.16 314.1299 C17H17FN3O2+ 1 314.1299 -0.16 332.1407 C17H19FN3O3+ 1 332.1405 0.55 PK$NUM_PEAK: 89 PK$PEAK: m/z int. rel.int. 56.0496 16234.1 2 58.0651 13593.4 1 70.0652 78128.9 9 135.0479 68617.6 8 136.0557 119122.6 15 148.0556 34573.6 4 150.0718 20045.6 2 151.0666 23688.3 2 156.0684 13369.1 1 156.0802 17806.2 2 161.0504 18898.8 2 162.0718 22093.4 2 163.0672 59363.8 7 169.0761 45013.6 5 174.0593 29048.9 3 174.0714 32853.8 4 175.0669 47349.8 5 175.0789 37703 4 176.0502 24702.3 3 176.0745 130870.5 16 177.0573 16298.4 2 178.0539 47172.3 5 182.0835 19007.8 2 183.0914 22271.5 2 184.0637 63507.4 8 187.0671 34393 4 188.0509 13377.2 1 188.0753 13949.7 1 189.0458 263723.9 33 189.0825 110706.7 14 190.0544 33017.8 4 191.0616 254570.8 32 197.0714 19833.4 2 197.1075 19515.6 2 201.0828 23735.7 3 202.0908 40467.9 5 203.0617 775169.5 98 204.0696 852626.2 107 205.0773 633331.8 80 212.082 30986.5 3 212.1185 12955.9 1 215.0616 91571.3 11 215.0978 26042.1 3 216.07 69043.5 8 216.1061 22211.9 2 217.0411 43477.2 5 217.078 186871.8 23 217.1133 66169.4 8 218.0489 77072.9 9 218.0853 72907 9 219.0927 61125 7 225.0545 39485.6 5 226.0981 46756.4 5 229.0771 125467.6 15 230.0496 18808.2 2 231.0566 7888249.4 999 231.0932 496942.2 62 235.0635 30723 3 238.0971 54356.5 6 238.1332 16227.2 2 239.1056 24714.6 3 240.1125 42567.8 5 243.0563 39297.6 4 243.0925 48297.7 6 245.1087 2019231.8 255 248.0835 21848.9 2 249.0671 73840.1 9 252.1138 31186.2 3 253.0844 47673.2 6 257.0729 15307.1 1 257.1084 36912.4 4 258.0671 15657.2 1 258.1399 22032.2 2 260.12 14084.5 1 266.0927 57080.2 7 266.1297 40592.3 5 268.1452 75135.5 9 270.1405 12955.1 1 271.0865 50736.5 6 272.0831 86409 10 272.1197 87465.9 11 273.0908 122104.2 15 274.0982 12524.8 1 286.1348 73529.2 9 288.1515 134790.9 17 294.1237 458920.9 58 312.1333 96468.7 12 314.1299 3395628.8 430 332.1407 993540.2 125 //