ACCESSION: MSBNK-UFZ-WANA0278155BE0PH
RECORD_TITLE: Enrofloxacin; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0f6t-3191000000-0967e9ac5fed76e30c5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0492 C3H6N+ 1 56.0495 -4.6
58.0649 C3H8N+ 1 58.0651 -4.29
70.065 C4H8N+ 1 70.0651 -1.94
72.0806 C4H10N+ 1 72.0808 -2.01
84.0807 C5H10N+ 1 84.0808 -0.55
85.0885 C5H11N+ 1 85.0886 -0.98
86.0964 C5H12N+ 1 86.0964 -0.52
96.0805 C6H10N+ 1 96.0808 -2.7
98.0963 C6H12N+ 1 98.0964 -0.8
99.1043 C6H13N+ 1 99.1043 0.81
135.0479 C8H6FN+ 1 135.0479 0.2
136.0556 C8H7FN+ 1 136.0557 -0.7
150.0719 C9H9FN+ 1 150.0714 3.58
163.0427 C9H6FNO+ 1 163.0428 -0.59
163.0666 C9H8FN2+ 1 163.0666 0.13
169.0764 C11H9N2+ 2 169.076 2.06
174.0595 C10H7FN2+ 1 174.0588 3.9
174.0713 C11H9FN+ 1 174.0714 -0.23
175.0669 C10H8FN2+ 1 175.0666 1.62
175.079 C11H10FN+ 1 175.0792 -0.83
176.0744 C10H9FN2+ 1 176.0744 -0.03
184.0633 C11H8N2O+ 1 184.0631 0.87
189.0458 C10H6FN2O+ 1 189.0459 -0.27
189.0821 C11H10FN2+ 1 189.0823 -0.72
191.0615 C10H8FN2O+ 1 191.0615 0.16
197.1069 C13H13N2+ 1 197.1073 -2.11
202.0663 C12H9FNO+ 1 202.0663 0.02
203.0615 C11H8FN2O+ 1 203.0615 0.12
204.0693 C11H9FN2O+ 1 204.0693 -0.01
205.0777 C11H10FN2O+ 1 205.0772 2.6
215.0615 C12H8FN2O+ 1 215.0615 0.11
215.0974 C13H12FN2+ 1 215.0979 -2.13
216.0693 C12H9FN2O+ 1 216.0693 -0.17
217.0772 C12H10FN2O+ 1 217.0772 0.27
217.0897 C13H12FNO+ 1 217.0897 -0.03
217.1135 C13H14FN2+ 1 217.1136 -0.05
219.0928 C12H12FN2O+ 2 219.0928 -0.27
225.1022 C14H13N2O+ 1 225.1022 -0.18
227.0985 C14H12FN2+ 1 227.0979 2.78
229.0771 C13H10FN2O+ 2 229.0772 -0.12
230.0488 C12H7FN2O2+ 1 230.0486 0.72
230.0858 C13H11FN2O+ 1 230.085 3.53
231.0928 C13H12FN2O+ 1 231.0928 0.09
243.0933 C14H12FN2O+ 1 243.0928 2.06
245.1085 C14H14FN2O+ 2 245.1085 0.01
246.1117 C14H16NO3+ 1 246.1125 -2.93
257.1084 C15H14FN2O+ 2 257.1085 -0.38
258.0674 C13H9FN3O2+ 4 258.0673 0.32
259.1243 C15H16FN2O+ 1 259.1241 0.81
268.1451 C16H18N3O+ 3 268.1444 2.48
285.1272 C16H16FN3O+ 3 285.1272 0.03
286.0987 C15H13FN3O2+ 3 286.0986 0.12
288.1512 C16H19FN3O+ 2 288.1507 2
296.1775 C15H23FN3O2+ 1 296.1769 2.01
300.1139 C16H15FN3O2+ 2 300.1143 -1.26
314.1662 C18H21FN3O+ 1 314.1663 -0.51
316.1818 C18H23FN3O+ 1 316.182 -0.6
342.161 C19H21FN3O2+ 1 342.1612 -0.54
360.1715 C19H23FN3O3+ 1 360.1718 -0.93
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
56.0492 31118.4 24
58.0649 16408.8 12
70.065 62516.6 48
72.0806 484860.9 377
84.0807 271261.8 211
85.0885 9650.7 7
86.0964 86078.1 66
96.0805 5368.7 4
98.0963 33592.2 26
99.1043 9999.6 7
135.0479 35917.8 27
136.0556 50292.9 39
150.0719 5944.3 4
163.0427 9779.3 7
163.0666 39107.9 30
169.0764 14385.3 11
174.0595 6173.5 4
174.0713 10317 8
175.0669 11210.4 8
175.079 12113.5 9
176.0744 44809.5 34
184.0633 19931.9 15
189.0458 66410.6 51
189.0821 47039.1 36
191.0615 19279.8 15
197.1069 7795.1 6
202.0663 27030.6 21
203.0615 310797.2 241
204.0693 405682.5 315
205.0777 48979.7 38
215.0615 21180.5 16
215.0974 7132.4 5
216.0693 27393.9 21
217.0772 71868.4 55
217.0897 16870.1 13
217.1135 39344.8 30
219.0928 11150.9 8
225.1022 28949 22
227.0985 19159.4 14
229.0771 68843.6 53
230.0488 8402.9 6
230.0858 12497.8 9
231.0928 147491.9 114
243.0933 15989.1 12
245.1085 1283564.2 999
246.1117 47964.1 37
257.1084 72411.7 56
258.0674 25053.3 19
259.1243 16420.2 12
268.1451 6156.7 4
285.1272 50274.7 39
286.0987 205771.3 160
288.1512 15429.8 12
296.1775 5247.7 4
300.1139 13640.8 10
314.1662 40827.8 31
316.1818 98277.8 76
342.161 128338.7 99
360.1715 76900 59
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