MassBank Record: UF407501



 Ofloxacin; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF407501
RECORD_TITLE: Ofloxacin; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4075

CH$NAME: Ofloxacin CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H20FN3O4 CH$EXACT_MASS: 361.1438 CH$SMILES: CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1 CH$IUPAC: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) CH$LINK: CAS 82419-36-1 CH$LINK: CHEBI 7731 CH$LINK: KEGG C07321 CH$LINK: PUBCHEM CID:4583 CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4422
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 15.858 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1328 MS$FOCUSED_ION: PRECURSOR_M/Z 362.1511 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-11z4000000-a74a0303807ced89f7cc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0651 C4H8N+ 1 70.0651 -0.18 72.0808 C4H10N+ 1 72.0808 -0.06 82.0651 C5H8N+ 1 82.0651 -0.34 84.0809 C5H10N+ 1 84.0808 1.53 150.0345 C8H5FNO+ 2 150.035 -3.34 171.0554 C10H7N2O+ 1 171.0553 0.81 178.0302 C9H5FNO2+ 1 178.0299 1.85 179.038 C9H6FNO2+ 1 179.0377 1.38 180.0458 C9H7FNO2+ 1 180.0455 1.43 188.0505 C11H7FNO+ 1 188.0506 -0.44 192.046 C10H7FNO2+ 1 192.0455 2.51 193.0409 C9H6FN2O2+ 1 193.0408 0.67 194.0245 C9H5FNO3+ 2 194.0248 -1.45 194.0491 C9H7FN2O2+ 1 194.0486 2.69 194.0612 C10H9FNO2+ 1 194.0612 0.16 195.0566 C9H8FN2O2+ 1 195.0564 0.93 199.0507 C11H7N2O2+ 2 199.0502 2.32 200.0581 C11H8N2O2+ 1 200.058 0.53 202.0667 C12H9FNO+ 1 202.0663 1.98 203.0385 C11H6FNO2+ 1 203.0377 3.8 203.0618 C11H8FN2O+ 1 203.0615 1.21 204.0459 C11H7FNO2+ 1 204.0455 1.97 205.0411 C10H6FN2O2+ 1 205.0408 1.51 205.0775 C11H10FN2O+ 1 205.0772 1.77 206.0482 C10H7FN2O2+ 2 206.0486 -1.99 217.0415 C11H6FN2O2+ 1 217.0408 3.49 218.0486 C11H7FN2O2+ 1 218.0486 -0.11 218.061 C12H9FNO2+ 2 218.0612 -0.9 219.0567 C11H8FN2O2+ 1 219.0564 1.26 219.0694 C12H10FNO2+ 1 219.069 1.74 220.0646 C11H9FN2O2+ 1 220.0643 1.45 220.0771 C12H11FNO2+ 1 220.0768 1.16 221.0723 C11H10FN2O2+ 1 221.0721 1.02 231.0572 C12H8FN2O2+ 1 231.0564 3.12 232.0647 C12H9FN2O2+ 1 232.0643 1.84 233.0724 C12H10FN2O2+ 1 233.0721 1.3 233.0855 C13H12FNO2+ 1 233.0847 3.51 234.0795 C12H11FN2O2+ 2 234.0799 -1.79 243.0938 C14H12FN2O+ 1 243.0928 3.92 245.0722 C13H10FN2O2+ 1 245.0721 0.67 247.0881 C13H12FN2O2+ 1 247.0877 1.58 253.1212 C15H15N3O+ 3 253.121 1.09 254.0938 C16H14O3+ 3 254.0937 0.1 261.1036 C14H14FN2O2+ 1 261.1034 1.01 298.1566 C14H21FN3O3+ 1 298.1561 1.41 316.1462 C17H19FN3O2+ 1 316.1456 2.1 318.1617 C17H21FN3O2+ 1 318.1612 1.6 344.1412 C18H19FN3O3+ 1 344.1405 2.1 362.1516 C18H21FN3O4+ 1 362.1511 1.58 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 70.0651 17337.5 19 72.0808 12808.8 14 82.0651 3203.3 3 84.0809 9776.9 10 150.0345 1595 1 171.0554 2305.8 2 178.0302 6113.5 6 179.038 11652.9 12 180.0458 2996.2 3 188.0505 1422.5 1 192.046 4545.3 5 193.0409 10630.8 11 194.0245 2051.7 2 194.0491 1695.2 1 194.0612 3003.5 3 195.0566 2333.9 2 199.0507 10821.8 12 200.0581 2332.2 2 202.0667 6202 6 203.0385 2014.9 2 203.0618 2099.3 2 204.0459 4400.3 4 205.0411 24387.3 27 205.0775 30611.5 34 206.0482 1393.3 1 217.0415 3886.4 4 218.0486 4438.4 4 218.061 2116.2 2 219.0567 63668.6 70 219.0694 5784.6 6 220.0646 10011.4 11 220.0771 4097.7 4 221.0723 102616.7 114 231.0572 2063.1 2 232.0647 1954.5 2 233.0724 34946.6 38 233.0855 9223.7 10 234.0795 2063.7 2 243.0938 2138.9 2 245.0722 10505.9 11 247.0881 42151.2 46 253.1212 1681.2 1 254.0938 1822 2 261.1036 898721.2 999 298.1566 5904.6 6 316.1462 27516.1 30 318.1617 86038.8 95 344.1412 34861.1 38 362.1516 17934.3 19 //