MassBank Record: EQ366403



 Danofloxacin; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ366403
RECORD_TITLE: Danofloxacin; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Schymanski EDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Singer HDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, 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: CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F CH$IUPAC: InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26) CH$LINK: CAS 112398-08-0 CH$LINK: PUBCHEM 14650736 CH$LINK: INCHIKEY QMLVECGLEOSESV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 10696636
AC$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 45 (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-2029000000-e30f4609ded4febcb04f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0651 C3H8N+ 1 58.0651 0.07 67.0542 C5H7+ 2 67.0542 0.05 68.0495 C4H6N+ 1 68.0495 0.06 70.0651 C4H8N+ 1 70.0651 0.06 79.0542 C6H7+ 2 79.0542 0.04 80.0495 C5H6N+ 1 80.0495 0.18 81.0573 C5H7N+ 1 81.0573 0.36 82.0651 C5H8N+ 1 82.0651 0.17 83.0729 C5H9N+ 1 83.073 -0.13 84.0808 C5H10N+ 1 84.0808 0.29 94.0652 C6H8N+ 1 94.0651 0.58 96.0808 C6H10N+ 1 96.0808 0.25 97.076 C5H9N2+ 1 97.076 0.16 97.0887 C6H11N+ 1 97.0886 1.02 178.0539 C9H7FN2O+ 1 178.0537 0.94 187.0667 C11H8FN2+ 1 187.0666 0.63 189.0825 C11H10FN2+ 1 189.0823 1.41 196.0633 C12H8N2O+ 2 196.0631 0.95 202.0663 C12H9FNO+ 1 202.0663 0.25 203.0618 C11H8FN2O+ 1 203.0615 1.54 204.0695 C11H9FN2O+ 1 204.0693 0.77 204.0819 C12H11FNO+ 1 204.0819 -0.14 214.0901 C13H11FN2+ 1 214.0901 0.01 215.0617 C12H8FN2O+ 1 215.0615 0.94 215.0981 C13H12FN2+ 1 215.0979 1.1 216.0696 C12H9FN2O+ 1 216.0693 1.38 217.0773 C12H10FN2O+ 1 217.0772 0.7 218.0489 C11H7FN2O2+ 1 218.0486 1.16 218.0853 C12H11FN2O+ 1 218.085 1.27 219.093 C12H12FN2O+ 1 219.0928 0.6 227.0985 C14H12FN2+ 1 227.0979 2.85 229.0774 C13H10FN2O+ 1 229.0772 0.84 229.1139 C14H14FN2+ 1 229.1136 1.3 231.093 C13H12FN2O+ 1 231.0928 0.75 233.1082 C13H14FN2O+ 2 233.1085 -1.28 236.0591 C11H9FN2O3+ 2 236.0592 -0.35 237.1025 C15H13N2O+ 2 237.1022 0.89 241.0772 C14H10FN2O+ 2 241.0772 0.22 242.0852 C14H11FN2O+ 1 242.085 0.69 243.0931 C14H12FN2O+ 1 243.0928 1.04 245.1087 C14H14FN2O+ 1 245.1085 0.87 251.1181 C16H15N2O+ 2 251.1179 0.84 252.1136 C15H14N3O+ 3 252.1131 1.67 253.1212 C15H15N3O+ 3 253.121 0.97 254.0487 C14H7FN2O2+ 2 254.0486 0.37 255.0565 C14H8FN2O2+ 2 255.0564 0.42 256.0641 C14H9FN2O2+ 2 256.0643 -0.42 257.1085 C15H14FN2O+ 2 257.1085 0.2 263.0827 C13H12FN2O3+ 2 263.0826 0.16 263.1182 C17H15N2O+ 2 263.1179 0.99 269.1091 C16H14FN2O+ 1 269.1085 2.46 271.1242 C16H16FN2O+ 2 271.1241 0.23 273.0668 C14H10FN2O3+ 2 273.067 -0.65 273.1268 C15H16FN3O+ 2 273.1272 -1.51 275.0826 C14H12FN2O3+ 2 275.0826 -0.17 277.0984 C14H14FN2O3+ 2 277.0983 0.52 279.1004 C16H13N3O2+ 3 279.1002 0.51 281.1085 C17H14FN2O+ 1 281.1085 0.19 283.1243 C17H16FN2O+ 1 283.1241 0.68 285.1401 C17H18FN2O+ 1 285.1398 1.24 289.0978 C15H14FN2O3+ 2 289.0983 -1.72 294.1601 C18H20N3O+ 2 294.1601 0.04 298.1348 C17H17FN3O+ 1 298.135 -0.79 301.0987 C16H14FN2O3+ 2 301.0983 1.17 312.1503 C18H19FN3O+ 1 312.1507 -1.05 314.1665 C18H21FN3O+ 1 314.1663 0.65 315.1138 C17H16FN2O3+ 1 315.1139 -0.5 338.1504 C19H20N3O3+ 1 338.1499 1.57 340.1454 C19H19FN3O2+ 1 340.1456 -0.65 344.1409 C18H19FN3O3+ 1 344.1405 1.29 358.1562 C19H21FN3O3+ 1 358.1561 0.23 359.1596 C17H21N5O4+ 1 359.1588 2.18 360.1596 C18H21FN4O3+ 1 360.1592 1.19 PK$NUM_PEAK: 73 PK$PEAK: m/z int. rel.int. 58.0651 2431.4 1 67.0542 6297 3 68.0495 21271.1 10 70.0651 48763.3 23 79.0542 17606.2 8 80.0495 4454.1 2 81.0573 16377.7 7 82.0651 159424.1 76 83.0729 28718 13 84.0808 17490 8 94.0652 53336.7 25 96.0808 212413.7 101 97.076 2390.9 1 97.0887 5623 2 178.0539 3927.1 1 187.0667 2319 1 189.0825 2638.7 1 196.0633 2084.6 1 202.0663 6601.8 3 203.0618 7656.6 3 204.0695 2878.5 1 204.0819 2193.5 1 214.0901 3185.3 1 215.0617 19818.9 9 215.0981 2161.3 1 216.0696 9610.3 4 217.0773 5518.7 2 218.0489 14596 7 218.0853 4158.2 1 219.093 25580.5 12 227.0985 4621.3 2 229.0774 30936.7 14 229.1139 2794.1 1 231.093 33837.5 16 233.1082 2117.1 1 236.0591 5863.5 2 237.1025 14627.2 7 241.0772 4756.7 2 242.0852 14332.1 6 243.0931 3068.3 1 245.1087 61486.4 29 251.1181 2341.9 1 252.1136 2779.1 1 253.1212 10303.5 4 254.0487 5485.2 2 255.0565 49695.2 23 256.0641 4063 1 257.1085 61250.1 29 263.0827 2535.8 1 263.1182 3505.9 1 269.1091 3302.3 1 271.1242 58440.5 28 273.0668 9202.7 4 273.1268 3227.3 1 275.0826 3089.5 1 277.0984 4476.1 2 279.1004 3024.5 1 281.1085 11200.4 5 283.1243 192924.9 92 285.1401 8685.3 4 289.0978 3763.7 1 294.1601 28643.4 13 298.1348 5544 2 301.0987 4232.3 2 312.1503 4870.3 2 314.1665 41260 19 315.1138 2426.7 1 338.1504 11994.2 5 340.1454 126570.4 60 344.1409 10406.9 4 358.1562 2082343.9 999 359.1596 2802.9 1 360.1596 4411.6 2 //