MassBank Record: EA027607



 Ciprofloxacin; 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: EA027607
RECORD_TITLE: Ciprofloxacin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$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 4.5 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-0690000000-c683e1591a42526bd85d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 0.61 58.0652 C3H8N+ 1 58.0651 0.42 65.0387 C5H5+ 2 65.0386 1.44 70.0653 C4H8N+ 1 70.0651 3.2 89.0387 C7H5+ 2 89.0386 1.39 109.0449 C7H6F+ 1 109.0448 1.24 110.0403 C6H5FN+ 1 110.0401 1.87 115.0543 C9H7+ 2 115.0542 0.99 116.0496 C8H6N+ 1 116.0495 1.33 117.0572 C8H7N+ 1 117.0573 -1.12 121.0449 C8H6F+ 1 121.0448 0.95 122.0401 C7H5FN+ 1 122.0401 0.3 124.0558 C7H7FN+ 1 124.0557 0.45 128.0496 C9H6N+ 1 128.0495 0.66 128.0625 C10H8+ 2 128.0621 3.11 129.0568 C9H7N+ 1 129.0573 -3.72 130.0652 C9H8N+ 1 130.0651 0.96 131.0602 C8H7N2+ 1 131.0604 -0.95 132.0243 C8H3FN+ 1 132.0244 -0.48 133.0449 C9H6F+ 1 133.0448 0.79 134.0401 C8H5FN+ 1 134.0401 0.27 134.0597 C8H8NO+ 1 134.06 -2.46 135.0479 C8H6FN+ 1 135.0479 0.45 136.0558 C8H7FN+ 1 136.0557 0.85 137.0641 C8H8FN+ 1 137.0635 4.39 141.0572 C10H7N+ 1 141.0573 -0.93 142.0658 C10H8N+ 2 142.0651 4.54 143.0602 C9H7N2+ 1 143.0604 -1.22 144.0446 C9H6NO+ 1 144.0444 1.18 144.0557 C8H6N3+ 1 144.0556 0.25 146.0401 C9H5FN+ 1 146.0401 0.04 146.0533 C10H7F+ 1 146.0526 4.59 147.0484 C9H6FN+ 1 147.0479 3.48 147.061 C10H8F+ 1 147.0605 3.77 148.0558 C9H7FN+ 1 148.0557 0.85 149.0513 C8H6FN2+ 1 149.051 2.26 150.035 C8H5FNO+ 1 150.035 0.14 150.0595 C8H7FN2+ 1 150.0588 4.95 151.0434 C8H6FNO+ 1 151.0428 3.75 151.0673 C8H8FN2+ 1 151.0666 4.88 152.0504 C8H7FNO+ 1 152.0506 -1.17 154.0653 C11H8N+ 1 154.0651 0.94 155.0605 C10H7N2+ 1 155.0604 0.61 156.0445 C10H6NO+ 1 156.0444 0.7 156.0683 C10H8N2+ 1 156.0682 0.51 156.0802 C11H10N+ 1 156.0808 -3.43 157.0757 C10H9N2+ 1 157.076 -2 158.06 C10H8NO+ 1 158.06 -0.25 160.0562 C10H7FN+ 1 160.0557 3.29 161.0273 C9H4FNO+ 1 161.0271 0.79 161.0512 C9H6FN2+ 1 161.051 1.29 162.0352 C9H5FNO+ 1 162.035 1.43 162.0587 C9H7FN2+ 1 162.0588 -0.48 162.0718 C10H9FN+ 1 162.0714 3 163.0429 C9H6FNO+ 1 163.0428 0.78 163.0667 C9H8FN2+ 1 163.0666 0.78 164.051 C9H7FNO+ 1 164.0506 2.51 167.0607 C11H7N2+ 2 167.0604 2.13 167.0734 C12H9N+ 2 167.073 2.57 168.0681 C11H8N2+ 1 168.0682 -0.59 169.0533 C8H8FNO2+ 1 169.0534 -0.34 169.0763 C11H9N2+ 1 169.076 1.69 170.0601 C11H8NO+ 1 170.06 0.59 172.0558 C11H7FN+ 1 172.0557 0.79 173.0501 C10H6FN2+ 1 173.051 -4.75 173.0636 C11H8FN+ 1 173.0635 0.41 174.0347 C10H5FNO+ 1 174.035 -1.37 174.0587 C10H7FN2+ 1 174.0588 -0.45 174.0716 C11H9FN+ 1 174.0714 1.53 175.03 C9H4FN2O+ 1 175.0302 -1.18 175.0436 C10H6FNO+ 1 175.0428 4.55 175.0668 C10H8FN2+ 1 175.0666 1.13 176.0508 C10H7FNO+ 1 176.0506 1.32 176.0745 C10H9FN2+ 1 176.0744 0.58 177.0459 C9H6FN2O+ 1 177.0459 0.07 178.0543 C9H7FN2O+ 1 178.0537 3.3 179.0613 C9H8FN2O+ 1 179.0615 -1.27 180.0454 C9H7FNO2+ 1 180.0455 -0.46 181.0762 C12H9N2+ 1 181.076 1.24 182.0838 C12H10N2+ 1 182.0838 -0.44 183.0555 C11H7N2O+ 1 183.0553 1.04 184.0634 C11H8N2O+ 2 184.0631 1.28 185.0717 C11H9N2O+ 2 185.0709 3.84 186.0352 C11H5FNO+ 1 186.035 1.3 187.0301 C10H4FN2O+ 1 187.0302 -0.36 187.0667 C11H8FN2+ 1 187.0666 0.52 188.0146 C10H3FNO2+ 1 188.0142 1.79 188.0382 C10H5FN2O+ 1 188.038 1.05 188.0744 C11H9FN2+ 1 188.0744 0.01 189.046 C10H6FN2O+ 1 189.0459 0.75 189.0825 C11H10FN2+ 1 189.0823 1.52 191.0616 C10H8FN2O+ 1 191.0615 0.64 195.0321 C9H6FNO3+ 2 195.0326 -2.83 195.0916 C13H11N2+ 1 195.0917 -0.54 197.0703 C12H9N2O+ 1 197.0709 -3.14 198.0653 C11H8N3O+ 1 198.0662 -4.64 199.0661 C12H8FN2+ 1 199.0666 -2.38 200.0512 C12H7FNO+ 1 200.0506 3.06 200.0745 C12H9FN2+ 1 200.0744 0.21 201.0824 C12H10FN2+ 1 201.0823 0.68 202.0295 C11H5FNO2+ 2 202.0299 -1.99 202.0657 C12H9FNO+ 2 202.0663 -2.81 202.0909 C12H11FN2+ 1 202.0901 3.92 203.0617 C11H8FN2O+ 1 203.0615 1.05 204.0697 C11H9FN2O+ 1 204.0693 1.9 205.0773 C11H10FN2O+ 1 205.0772 0.84 209.0706 C13H9N2O+ 1 209.0709 -1.62 215.0254 C11H4FN2O2+ 1 215.0251 1.01 215.0616 C12H8FN2O+ 1 215.0615 0.43 215.0977 C13H12FN2+ 1 215.0979 -1.08 216.0331 C11H5FN2O2+ 1 216.033 0.48 216.0701 C12H9FN2O+ 1 216.0693 3.27 217.0412 C11H6FN2O2+ 1 217.0408 2.06 218.0484 C11H7FN2O2+ 2 218.0486 -1 224.0464 C9H7FN3O3+ 3 224.0466 -1.05 224.0828 C10H11FN3O2+ 3 224.083 -0.76 226.0996 C10H13FN3O2+ 3 226.0986 4.51 229.0402 C15H5N2O+ 2 229.0396 2.58 229.0774 C13H10FN2O+ 1 229.0772 1.19 231.0567 C12H8FN2O2+ 1 231.0564 1.38 238.0977 C14H12N3O+ 3 238.0975 1.01 249.0673 C12H10FN2O3+ 1 249.067 1.1 252.0765 C14H10N3O2+ 1 252.0768 -0.88 257.0718 C14H10FN2O2+ 2 257.0721 -1.29 PK$NUM_PEAK: 124 PK$PEAK: m/z int. rel.int. 56.0495 14545.3 2 58.0652 10205.6 1 65.0387 7303.9 1 70.0653 34300.1 5 89.0387 28550.4 4 109.0449 81562.7 14 110.0403 9993.6 1 115.0543 39682.1 6 116.0496 123601.8 21 117.0572 25608.3 4 121.0449 14289.4 2 122.0401 28174.9 4 124.0558 20342.3 3 128.0496 52595.7 9 128.0625 34075.1 5 129.0568 10954.8 1 130.0652 45347.6 7 131.0602 22804.4 3 132.0243 17814.3 3 133.0449 27611.6 4 134.0401 91245 15 134.0597 26114 4 135.0479 179521.9 31 136.0558 196313.7 34 137.0641 22844.7 3 141.0572 23934.6 4 142.0658 32162.7 5 143.0602 36812.9 6 144.0446 15199.3 2 144.0557 29638.6 5 146.0401 27131.5 4 146.0533 10217.4 1 147.0484 31148.1 5 147.061 16320.3 2 148.0558 546802.6 95 149.0513 25325.1 4 150.035 14267.3 2 150.0595 10434.5 1 151.0434 14163.7 2 151.0673 17515.3 3 152.0504 33978.2 5 154.0653 105575.3 18 155.0605 221668.2 38 156.0445 17005.3 2 156.0683 100830.6 17 156.0802 21809.8 3 157.0757 22306.2 3 158.06 8940.1 1 160.0562 26998.9 4 161.0273 64123.9 11 161.0512 59578.2 10 162.0352 198429.8 34 162.0587 38716.1 6 162.0718 34726 6 163.0429 36557.2 6 163.0667 110205.1 19 164.051 43098.6 7 167.0607 13592.1 2 167.0734 6865.9 1 168.0681 26195.6 4 169.0533 18217.6 3 169.0763 92773.9 16 170.0601 14561.9 2 172.0558 85392.2 14 173.0501 24383.2 4 173.0636 60029.7 10 174.0347 45658.8 7 174.0587 148653.3 25 174.0716 136541 23 175.03 44930.2 7 175.0436 22785.9 3 175.0668 286995.6 49 176.0508 67756.6 11 176.0745 230896.2 40 177.0459 16063.3 2 178.0543 36333.3 6 179.0613 53730.2 9 180.0454 57644.8 10 181.0762 29675.8 5 182.0838 43511.8 7 183.0555 25785.5 4 184.0634 45631.4 7 185.0717 59749.3 10 186.0352 14955 2 187.0301 35897.9 6 187.0667 152713.4 26 188.0146 29873.4 5 188.0382 340011.5 59 188.0744 23369 4 189.046 454749.8 79 189.0825 80221.7 13 191.0616 138784.4 24 195.0321 16625 2 195.0916 20378.1 3 197.0703 18301.3 3 198.0653 9592.5 1 199.0661 12954.8 2 200.0512 25189.3 4 200.0745 20005.5 3 201.0824 106926.4 18 202.0295 21440.1 3 202.0657 82890.3 14 202.0909 22426.7 3 203.0617 1201646.7 209 204.0697 70431.1 12 205.0773 208061 36 209.0706 19996.4 3 215.0254 67298 11 215.0616 72703.6 12 215.0977 55686.7 9 216.0331 108553.2 18 216.0701 29925.4 5 217.0412 38727.5 6 218.0484 35153.3 6 224.0464 39722.4 6 224.0828 9714.1 1 226.0996 11038.2 1 229.0402 19694.3 3 229.0774 88990.6 15 231.0567 5742888.9 999 238.0977 12941.4 2 249.0673 70364.3 12 252.0765 9178.2 1 257.0718 18213.5 3 //