MassBank Record: AU102904

Home Search Record Index Data Privacy Imprint

Enrofloxacin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU102904
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1029

CH$NAME: Enrofloxacin
CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H22FN3O3
CH$EXACT_MASS: 359.1645197999999936655513010919094085693359375
CH$SMILES: CCN1CCN(CC1)c2cc3c(cc2F)c(=O)c(cn3C4CC4)C(=O)O
CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)
CH$LINK: CAS 93106-60-6
CH$LINK: CHEBI 35720
CH$LINK: CHEMSPIDER 64326
CH$LINK: COMPTOX DTXSID1045619
CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:71188

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 360.1716
MS$FOCUSED_ION: PRECURSOR_M/Z 360.1718
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2

PK$SPLASH: splash10-08fr-0096000000-feb7821fd491a2011266
PK$ANNOTATION: 136.0548 C8H7FN+ 5 136.0557 -6.32
  176.0726 C7H11FNO3+ 3 176.0717 5.03
  178.0293 C12H4NO+ 3 178.0287 2.94
  179.0377 C9H6FNO2+ 3 179.0377 0.19
  185.0721 C8H10FN2O2+ 4 185.0721 0.36
  189.0463 C10H6FN2O+ 4 189.0459 2.26
  189.0834 C11H10FN2+ 5 189.0823 6.18
  191.0607 C13H7N2+ 3 191.0604 1.93
  192.0459 C10H7FNO2+ 4 192.0455 1.8
  193.0392 C12H5N2O+ 4 193.0396 -2.33
  199.048 C11H7N2O2+ 7 199.0502 -11.08
  202.0669 C12H9FNO+ 7 202.0663 3.35
  203.0614 C11H8FN2O+ 4 203.0615 -0.78
  204.0457 C11H7FNO2+ 4 204.0455 0.9
  204.0692 C11H9FN2O+ 4 204.0693 -0.62
  205.041 C10H6FN2O2+ 4 205.0408 1.13
  205.0748 C14H9N2+ 3 205.076 -5.82
  216.0697 C12H9FN2O+ 6 216.0693 1.52
  217.0412 C11H6FN2O2+ 4 217.0408 2.15
  217.0781 C12H10FN2O+ 6 217.0772 4.15
  217.1155 C13H14FN2+ 7 217.1136 8.99
  218.0477 C14H6N2O+ 5 218.0475 1.3
  219.0567 C11H8FN2O2+ 4 219.0564 1.35
  220.0641 C11H9FN2O2+ 5 220.0643 -0.58
  221.0713 C14H9N2O+ 5 221.0709 1.83
  229.0768 C13H10FN2O+ 6 229.0772 -1.64
  230.0499 C12H7FN2O2+ 4 230.0486 5.54
  231.0557 C15H7N2O+ 5 231.0553 1.94
  231.0914 C16H11N2+ 4 231.0917 -1.32
  233.0701 C15H9N2O+ 5 233.0709 -3.54
  234.0834 C17H11F+ 6 234.0839 -2.24
  235.0511 C11H8FN2O3+ 6 235.0513 -1.2
  243.0564 C13H8FN2O2+ 5 243.0564 -0.3
  243.0918 C17H11N2+ 5 243.0917 0.61
  244.0643 C13H9FN2O2+ 5 244.0643 0.15
  245.0725 C13H10FN2O2+ 5 245.0721 1.79
  245.1085 C14H14FN2O+ 6 245.1085 0.22
  246.113 C13[13]CH14FN2O+ 1 246.1124 2.43
  247.0869 C16H11N2O+ 5 247.0866 1.12
  254.0548 C13H8N3O3+ 6 254.056 -4.82
  255.0566 C14H8FN2O2+ 5 255.0564 0.63
  256.062 C17H8N2O+ 7 256.0631 -4.24
  257.1101 C15H14FN2O+ 7 257.1085 6.22
  258.067 C13H9FN3O2+ 6 258.0673 -1.39
  261.1036 C14H14FN2O2+ 5 261.1034 0.67
  262.1065 C16[13]CH13N2O+ 1 262.1061 1.53
  271.0874 C15H12FN2O2+ 4 271.0877 -1.1
  285.129 C18H18FO2+ 6 285.1285 1.52
  286.0984 C15H13FN3O2+ 5 286.0986 -0.85
  287.1019 C17[13]CH12N3O+ 1 287.1014 1.81
  300.1155 C18H17FO3+ 4 300.1156 -0.53
  301.0878 C15H12FN3O3+ 5 301.0857 6.84
  301.1231 C18H18FO3+ 4 301.1234 -1.15
  304.1075 C18H14N3O2+ 4 304.1081 -1.8
  314.1364 C19H19FO3+ 3 314.1313 16.29
  314.1657 C18H21FN3O+ 3 314.1663 -1.97
  316.1513 C19H21FO3+ 3 316.1469 13.79
  316.1829 C18H23FN3O+ 2 316.182 3.04
  318.1627 C19H23FO3+ 4 318.1626 0.42
  340.1462 C19H19FN3O2+ 1 340.1456 1.81
  341.1511 C19H20FN3O2+ 1 341.1534 -6.88
  342.1617 C19H21FN3O2+ 1 342.1612 1.46
  343.1649 C18[13]CH21FN3O2+ 1 343.1651 -0.82
  344.1425 C18H19FN3O3+ 2 344.1405 5.68
  358.1563 C19H21FN3O3+ 1 358.1561 0.47
  359.1606 C18[13]CH21FN3O3+ 1 359.16 1.57
  360.1719 C19H23FN3O3+ 1 360.1718 0.16
  361.1766 C18[13]CH23FN3O3+ 1 361.1757 2.59
  362.1527 C18H21FN3O4+ 4 362.1511 4.46
  363.1494 C17H20FN4O4+ 2 363.1463 8.59
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  136.0548 436 20
  176.0726 432 20
  178.0293 372 17
  179.0377 400 19
  185.0721 328 15
  189.0463 660 31
  189.0834 560 26
  191.0607 396 18
  192.0459 372 17
  193.0392 428 20
  199.048 400 19
  202.0669 328 15
  203.0614 1884 89
  204.0457 480 22
  204.0692 2280 108
  205.041 1372 65
  205.0748 1208 57
  216.0697 440 21
  217.0412 616 29
  217.0781 500 23
  217.1155 320 15
  218.0477 948 45
  219.0567 1876 89
  220.0641 404 19
  221.0713 2220 105
  229.0768 620 29
  230.0499 468 22
  231.0557 308 14
  231.0914 1228 58
  233.0701 700 33
  234.0834 320 15
  235.0511 328 15
  243.0564 788 37
  243.0918 360 17
  244.0643 364 17
  245.0725 616 29
  245.1085 8944 426
  246.113 1468 70
  247.0869 744 35
  254.0548 312 14
  255.0566 3824 182
  256.062 916 43
  257.1101 356 16
  258.067 680 32
  261.1036 20928 999
  262.1065 1548 73
  271.0874 308 14
  285.129 412 19
  286.0984 9024 430
  287.1019 1456 69
  300.1155 972 46
  301.0878 472 22
  301.1231 748 35
  304.1075 320 15
  314.1364 308 14
  314.1657 760 36
  316.1513 524 25
  316.1829 1480 70
  318.1627 1488 71
  340.1462 4248 202
  341.1511 1212 57
  342.1617 4932 235
  343.1649 604 28
  344.1425 620 29
  358.1563 13748 656
  359.1606 3840 183
  360.1719 12704 606
  361.1766 1884 89
  362.1527 1284 61
  363.1494 404 19
//