ACCESSION: MSBNK-UFZ-WANA027813D9F1PH
RECORD_TITLE: Enrofloxacin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 359.164519784
CH$SMILES: CCN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)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: KEGG D02473
CH$LINK: PUBCHEM CID:71188
CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 64326
CH$LINK: COMPTOX DTXSID1045619

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.884 min

MS$FOCUSED_ION: BASE_PEAK 311.1321
MS$FOCUSED_ION: PRECURSOR_M/Z 360.1718
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15121305
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 3.11.2

PK$SPLASH: splash10-0002-2094000000-c88ed0594a67c836e2cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.73
  58.0649 C3H8N+ 1 58.0651 -3.83
  70.065 C4H8N+ 1 70.0651 -2.27
  72.0806 C4H10N+ 1 72.0808 -1.9
  84.0807 C5H10N+ 1 84.0808 -0.73
  85.0889 C5H11N+ 1 85.0886 3.06
  86.0964 C5H12N+ 1 86.0964 -0.34
  96.0808 C6H10N+ 1 96.0808 0.15
  98.0964 C6H12N+ 1 98.0964 -0.26
  99.1044 C6H13N+ 1 99.1043 1.66
  135.0478 C8H6FN+ 1 135.0479 -0.47
  136.0557 C8H7FN+ 1 136.0557 0.2
  150.0713 C9H9FN+ 1 150.0714 -0.49
  163.0433 C9H6FNO+ 1 163.0428 2.97
  163.0665 C9H8FN2+ 1 163.0666 -0.53
  169.0764 C11H9N2+ 2 169.076 2.15
  174.0582 C10H7FN2+ 1 174.0588 -3.46
  174.0715 C11H9FN+ 1 174.0714 0.99
  175.0668 C10H8FN2+ 1 175.0666 1.36
  175.0794 C11H10FN+ 1 175.0792 1.43
  176.0744 C10H9FN2+ 1 176.0744 -0.37
  184.0626 C11H8N2O+ 1 184.0631 -2.86
  189.0457 C10H6FN2O+ 1 189.0459 -1
  189.0822 C11H10FN2+ 1 189.0823 -0.31
  191.0615 C10H8FN2O+ 1 191.0615 -0.32
  197.1075 C13H13N2+ 2 197.1073 0.99
  202.0668 C12H9FNO+ 1 202.0663 2.59
  203.0615 C11H8FN2O+ 1 203.0615 0.12
  204.0694 C11H9FN2O+ 1 204.0693 0.14
  205.0779 C11H10FN2O+ 1 205.0772 3.72
  215.0614 C12H8FN2O+ 2 215.0615 -0.6
  215.0982 C13H12FN2+ 1 215.0979 1.56
  216.0692 C12H9FN2O+ 2 216.0693 -0.73
  217.0772 C12H10FN2O+ 1 217.0772 0.27
  217.0896 C13H12FNO+ 2 217.0897 -0.52
  217.1135 C13H14FN2+ 1 217.1136 -0.05
  219.0932 C12H12FN2O+ 1 219.0928 1.82
  225.102 C14H13N2O+ 1 225.1022 -1.06
  229.077 C13H10FN2O+ 2 229.0772 -0.72
  230.0476 C12H7FN2O2+ 2 230.0486 -4.59
  230.0855 C13H11FN2O+ 1 230.085 2.07
  231.0929 C13H12FN2O+ 1 231.0928 0.16
  243.0925 C14H12FN2O+ 2 243.0928 -1.39
  245.1085 C14H14FN2O+ 2 245.1085 0.13
  246.1118 C14H16NO3+ 1 246.1125 -2.8
  257.1085 C15H14FN2O+ 2 257.1085 -0.03
  258.0674 C13H9FN3O2+ 4 258.0673 0.32
  259.125 C15H16FN2O+ 1 259.1241 3.52
  260.1197 C19H16O+ 3 260.1196 0.7
  268.1448 C16H18N3O+ 3 268.1444 1.45
  275.1427 C18H17N3+ 2 275.1417 3.81
  285.1271 C16H16FN3O+ 3 285.1272 -0.29
  286.0989 C15H13FN3O2+ 3 286.0986 0.87
  287.1427 C16H18FN3O+ 2 287.1428 -0.6
  288.1508 C16H19FN3O+ 3 288.1507 0.52
  296.1758 C15H23FN3O2+ 2 296.1769 -3.56
  300.1155 C16H15FN3O2+ 2 300.1143 4.02
  314.1664 C18H21FN3O+ 1 314.1663 0.27
  316.1818 C18H23FN3O+ 1 316.182 -0.6
  342.1611 C19H21FN3O2+ 1 342.1612 -0.45
  360.1715 C19H23FN3O3+ 1 360.1718 -0.85
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  56.0492 20753.4 11
  58.0649 7785.5 4
  70.065 31563.2 16
  72.0806 470164.5 251
  84.0807 204153.2 109
  85.0889 4220.1 2
  86.0964 89100.8 47
  96.0808 5830.5 3
  98.0964 48790.7 26
  99.1044 10585.4 5
  135.0478 16117.8 8
  136.0557 17566.6 9
  150.0713 4387.7 2
  163.0433 6675.9 3
  163.0665 26311.3 14
  169.0764 3752.4 2
  174.0582 4119.8 2
  174.0715 4813.8 2
  175.0668 4702.7 2
  175.0794 4600 2
  176.0744 15043 8
  184.0626 7857.8 4
  189.0457 13641 7
  189.0822 26114 13
  191.0615 10499 5
  197.1075 5062.8 2
  202.0668 5821.3 3
  203.0615 163445.8 87
  204.0694 305904.3 163
  205.0779 18264.2 9
  215.0614 8492.3 4
  215.0982 3986.3 2
  216.0692 13631.3 7
  217.0772 40507.7 21
  217.0896 17714.1 9
  217.1135 30400.5 16
  219.0932 11973.8 6
  225.102 19781.4 10
  229.077 23532.9 12
  230.0476 4508.9 2
  230.0855 7892.6 4
  231.0929 171027.2 91
  243.0925 7493.9 4
  245.1085 1867593.6 999
  246.1118 123072.6 65
  257.1085 73927.7 39
  258.0674 10157.1 5
  259.125 20807.7 11
  260.1197 16350.4 8
  268.1448 13708.3 7
  275.1427 13297.5 7
  285.1271 39548.7 21
  286.0989 75248.7 40
  287.1427 10083.2 5
  288.1508 51506.3 27
  296.1758 18373.9 9
  300.1155 4348.8 2
  314.1664 129821.2 69
  316.1818 725320 387
  342.1611 345419 184
  360.1715 218550 116
//