ACCESSION: MSBNK-Eawag-EQ366402
RECORD_TITLE: Danofloxacin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3664
CH$NAME: Danofloxacin
CH$NAME: 1-cyclopropyl-6-fluoro-7-(5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl)-4-oxoquinoline-3-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H20FN3O3
CH$EXACT_MASS: 357.14887
CH$SMILES: CN1C[C@@H]2C[C@H]1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F
CH$IUPAC: InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12-/m0/s1
CH$LINK: CAS
112398-08-0
CH$LINK: PUBCHEM
CID:71335
CH$LINK: INCHIKEY
QMLVECGLEOSESV-RYUDHWBXSA-N
CH$LINK: CHEMSPIDER
64439
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9843
MS$FOCUSED_ION: PRECURSOR_M/Z 358.1561
MS$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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0a4i-0009000000-f6f478d75f934bb3bc98
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0494 C4H6N+ 1 68.0495 -0.38
70.0651 C4H8N+ 1 70.0651 -0.51
79.0543 C6H7+ 2 79.0542 0.8
81.0573 C5H7N+ 1 81.0573 -0.01
84.0809 C5H10N+ 1 84.0808 1.24
94.0652 C6H8N+ 1 94.0651 0.68
96.0808 C6H10N+ 1 96.0808 0.56
219.0931 C12H12FN2O+ 1 219.0928 1.38
231.093 C13H12FN2O+ 1 231.0928 0.88
245.1087 C14H14FN2O+ 1 245.1085 0.99
253.1202 C15H15N3O+ 1 253.121 -3.02
257.1086 C15H14FN2O+ 2 257.1085 0.44
271.1242 C16H16FN2O+ 2 271.1241 0.38
283.1244 C17H16FN2O+ 1 283.1241 0.89
285.1401 C17H18FN2O+ 1 285.1398 1.24
294.1601 C18H20N3O+ 2 294.1601 0.14
314.1665 C18H21FN3O+ 1 314.1663 0.65
340.1454 C19H19FN3O2+ 1 340.1456 -0.65
344.1411 C18H19FN3O3+ 1 344.1405 1.75
358.1563 C19H21FN3O3+ 1 358.1561 0.4
360.1594 C18H21FN4O3+ 1 360.1592 0.44
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
68.0494 3447.3 1
70.0651 13574 4
79.0543 3564.8 1
81.0573 3082.8 1
84.0809 5110.8 1
94.0652 11689.6 4
96.0808 153175.5 53
219.0931 15231.1 5
231.093 12993.5 4
245.1087 32227.8 11
253.1202 3415.5 1
257.1086 37574.7 13
271.1242 34727.9 12
283.1244 145541.3 50
285.1401 12082.7 4
294.1601 41438.7 14
314.1665 370017.6 129
340.1454 132398 46
344.1411 10861 3
358.1563 2863122.5 999
360.1594 4607.9 1
//