ACCESSION: MSBNK-UFZ-UF407502
RECORD_TITLE: Ofloxacin; LC-ESI-ITFT; MS2; CE: 80; 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
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
CH$LINK: COMPTOX DTXSID3041085

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-0cml-0590000000-c08e9fca2077fb0daa17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.07
  72.0809 C4H10N+ 1 72.0808 1.31
  82.0652 C5H8N+ 1 82.0651 1.33
  84.0812 C5H10N+ 1 84.0808 4.7
  150.0352 C8H5FNO+ 1 150.035 1.85
  171.0557 C10H7N2O+ 2 171.0553 2.15
  177.0459 C9H6FN2O+ 1 177.0459 0.13
  178.0302 C9H5FNO2+ 1 178.0299 2.02
  179.038 C9H6FNO2+ 1 179.0377 1.81
  180.0459 C9H7FNO2+ 1 180.0455 2.03
  188.051 C11H7FNO+ 1 188.0506 2.24
  192.0459 C10H7FNO2+ 1 192.0455 2.12
  193.0413 C9H6FN2O2+ 1 193.0408 2.57
  194.0254 C9H5FNO3+ 1 194.0248 3.11
  194.0491 C9H7FN2O2+ 1 194.0486 2.45
  194.0616 C10H9FNO2+ 1 194.0612 2.04
  195.0568 C9H8FN2O2+ 1 195.0564 1.79
  199.0507 C11H7N2O2+ 2 199.0502 2.32
  200.058 C11H8N2O2+ 1 200.058 0
  202.0665 C12H9FNO+ 1 202.0663 0.92
  203.038 C11H6FNO2+ 1 203.0377 1.39
  203.0621 C11H8FN2O+ 1 203.0615 2.64
  204.0459 C11H7FNO2+ 1 204.0455 1.74
  205.0412 C10H6FN2O2+ 1 205.0408 2.03
  205.0776 C11H10FN2O+ 1 205.0772 2.29
  206.0491 C10H7FN2O2+ 1 206.0486 2.38
  217.0412 C11H6FN2O2+ 1 217.0408 2.15
  218.049 C11H7FN2O2+ 1 218.0486 1.63
  218.0621 C12H9FNO2+ 1 218.0612 4
  219.0568 C11H8FN2O2+ 1 219.0564 1.54
  219.0692 C12H10FNO2+ 1 219.069 0.76
  220.0647 C11H9FN2O2+ 1 220.0643 1.94
  220.0772 C12H11FNO2+ 1 220.0768 1.85
  221.0724 C11H10FN2O2+ 1 221.0721 1.57
  231.0569 C12H8FN2O2+ 1 231.0564 1.87
  232.0651 C12H9FN2O2+ 1 232.0643 3.62
  233.0724 C12H10FN2O2+ 1 233.0721 1.43
  233.0856 C13H12FNO2+ 1 233.0847 4.23
  234.0806 C12H11FN2O2+ 1 234.0799 2.9
  243.0926 C14H12FN2O+ 2 243.0928 -0.72
  245.0726 C13H10FN2O2+ 1 245.0721 2.17
  247.0883 C13H12FN2O2+ 1 247.0877 2.2
  253.1215 C15H15N3O+ 3 253.121 1.94
  254.0942 C16H14O3+ 3 254.0937 1.84
  261.1039 C14H14FN2O2+ 1 261.1034 1.95
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  70.0651 12026.1 111
  72.0809 11638.1 108
  82.0652 3320.6 30
  84.0812 2074.1 19
  150.0352 32053.7 298
  171.0557 16857.1 156
  177.0459 2545.9 23
  178.0302 37483.1 349
  179.038 59441.8 553
  180.0459 15590.7 145
  188.051 17539.1 163
  192.0459 21567.2 200
  193.0413 32381.2 301
  194.0254 5582.1 51
  194.0491 32824.8 305
  194.0616 10901.8 101
  195.0568 5479.1 51
  199.0507 18236 169
  200.058 6706.7 62
  202.0665 2359.2 21
  203.038 5937 55
  203.0621 14119.4 131
  204.0459 18104.6 168
  205.0412 82345.6 766
  205.0776 30987.4 288
  206.0491 6016.8 56
  217.0412 5948.9 55
  218.049 11262.5 104
  218.0621 4157.3 38
  219.0568 83120.8 774
  219.0692 4341.6 40
  220.0647 7508.5 69
  220.0772 2230.1 20
  221.0724 107275.7 999
  231.0569 14857 138
  232.0651 3990.7 37
  233.0724 7063.4 65
  233.0856 1928.2 17
  234.0806 3758.5 35
  243.0926 1869.6 17
  245.0726 10029 93
  247.0883 15547.8 144
  253.1215 4831.1 44
  254.0942 1259.1 11
  261.1039 70051.9 652
//