ACCESSION: MSBNK-Eawag-EQ368904
RECORD_TITLE: Marbofloxacin; LC-ESI-QFT; MS2; CE: 60; 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 3689
CH$NAME: Marbofloxacin
CH$NAME: 9-Fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-[1,3,4]oxadiazino[6,5,4-ij]quinoline-6-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H19FN4O4
CH$EXACT_MASS: 362.13903
CH$SMILES: CN1CCN(CC1)C2=C(C=C3C4=C2OCN(N4C=C(C3=O)C(=O)O)C)F
CH$IUPAC: InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)
CH$LINK: CAS
115550-35-1
CH$LINK: PUBCHEM
CID:60651
CH$LINK: INCHIKEY
BPFYOAJNDMUVBL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
54663
CH$LINK: COMPTOX
DTXSID4046600
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 363.1454
MS$FOCUSED_ION: PRECURSOR_M/Z 363.1463
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$SPLASH: splash10-00di-9110000000-1928ad3796067a4d5980
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.08
57.0573 C3H7N+ 1 57.0573 -0.01
58.0651 C3H8N+ 1 58.0651 -0.1
68.0494 C4H6N+ 1 68.0495 -0.82
69.0573 C4H7N+ 1 69.0573 0.57
70.0651 C4H8N+ 1 70.0651 -0.08
71.073 C4H9N+ 1 71.073 0.55
72.0807 C4H10N+ 1 72.0808 -0.63
82.0651 C5H8N+ 2 82.0651 -0.56
84.0808 C5H10N+ 2 84.0808 0.05
85.076 C4H9N2+ 1 85.076 -0.29
98.0838 C5H10N2+ 1 98.0838 -0.2
116.0494 C8H6N+ 2 116.0495 -0.31
122.04 C7H5FN+ 1 122.0401 -0.44
130.0652 C9H8N+ 2 130.0651 0.42
134.0401 C8H5FN+ 1 134.0401 -0.03
136.0557 C8H7FN+ 1 136.0557 0.34
138.0349 C7H5FNO+ 1 138.035 -0.86
144.0444 C9H6NO+ 2 144.0444 -0.21
148.0558 C9H7FN+ 1 148.0557 0.65
149.0511 C8H6FN2+ 1 149.051 0.99
150.0349 C8H5FNO+ 1 150.035 -0.26
157.0396 C9H5N2O+ 1 157.0396 0.07
157.076 C10H9N2+ 1 157.076 0.1
158.0236 C9H4NO2+ 2 158.0237 -0.16
158.0601 C10H8NO+ 2 158.06 0.12
162.035 C9H5FNO+ 1 162.035 0.32
163.0302 C8H4FN2O+ 1 163.0302 -0.29
163.0427 C9H6FNO+ 1 163.0428 -0.7
164.0506 C9H7FNO+ 1 164.0506 -0.11
169.0758 C11H9N2+ 1 169.076 -1.45
171.0552 C10H7N2O+ 1 171.0553 -0.4
176.0507 C10H7FNO+ 1 176.0506 0.41
177.046 C9H6FN2O+ 1 177.0459 0.58
177.0586 C10H8FNO+ 1 177.0584 0.88
178.0299 C9H5FNO2+ 1 178.0299 0.26
178.0663 C10H9FNO+ 1 178.0663 0.06
179.025 C8H4FN2O2+ 1 179.0251 -0.46
180.0451 C9H7FNO2+ 2 180.0455 -2.18
183.0552 C11H7N2O+ 1 183.0553 -0.54
185.0346 C10H5N2O2+ 1 185.0346 0.36
185.071 C11H9N2O+ 1 185.0709 0.11
188.0507 C11H7FNO+ 1 188.0506 0.54
190.0535 C10H7FN2O+ 1 190.0537 -0.85
191.0377 C10H6FNO2+ 1 191.0377 0.01
191.0615 C10H8FN2O+ 1 191.0615 0.07
192.0455 C10H7FNO2+ 1 192.0455 -0.02
193.017 C9H4FNO3+ 1 193.017 0.35
199.0502 C11H7N2O2+ 1 199.0502 0.08
204.0456 C11H7FNO2+ 1 204.0455 0.43
205.0409 C10H6FN2O2+ 1 205.0408 0.48
205.053 C11H8FNO2+ 3 205.0534 -1.99
206.0613 C11H9FNO2+ 1 206.0612 0.37
213.0659 C12H9N2O2+ 1 213.0659 0.22
215.0615 C12H8FN2O+ 1 215.0615 -0.27
216.0456 C12H7FNO2+ 1 216.0455 0.26
218.0486 C11H7FN2O2+ 1 218.0486 0.06
219.0563 C11H8FN2O2+ 2 219.0564 -0.6
230.0246 C12H5FNO3+ 3 230.0248 -0.86
231.02 C11H4FN2O3+ 2 231.02 -0.16
231.0563 C12H8FN2O2+ 2 231.0564 -0.57
231.0801 C12H10FN3O+ 3 231.0802 -0.53
233.072 C12H10FN2O2+ 2 233.0721 -0.52
236.0352 C11H7FNO4+ 2 236.0354 -0.65
247.0511 C12H8FN2O3+ 2 247.0513 -1.12
248.0356 C12H7FNO4+ 1 248.0354 1.08
249.0306 C11H6FN2O4+ 2 249.0306 -0.17
250.0515 C12H9FNO4+ 1 250.051 1.87
254.0561 C13H8N3O3+ 2 254.056 0.21
259.0515 C13H8FN2O3+ 2 259.0513 0.44
259.075 C13H10FN3O2+ 2 259.0752 -0.64
261.0908 C13H12FN3O2+ 2 261.0908 -0.14
272.0463 C13H7FN3O3+ 2 272.0466 -1.05
274.0618 C13H9FN3O3+ 2 274.0622 -1.44
274.0984 C14H13FN3O2+ 2 274.0986 -0.81
277.0618 C13H10FN2O4+ 2 277.0619 -0.55
287.07 C14H10FN3O3+ 3 287.0701 -0.18
302.0933 C15H13FN3O3+ 1 302.0935 -0.68
345.136 C17H18FN4O3+ 1 345.1357 0.65
363.1456 C17H20FN4O4+ 1 363.1463 -1.9
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
56.0495 1580402.1 21
57.0573 1671894.2 22
58.0651 470986.5 6
68.0494 92623.1 1
69.0573 136146.3 1
70.0651 15463308 208
71.073 350240.3 4
72.0807 73981368 999
82.0651 389574.3 5
84.0808 79084.3 1
85.076 660649.4 8
98.0838 100721.1 1
116.0494 75510.8 1
122.04 541175.2 7
130.0652 147166 1
134.0401 97985.1 1
136.0557 542216.4 7
138.0349 195232.6 2
144.0444 119885.4 1
148.0558 249884.4 3
149.0511 180121.5 2
150.0349 232720.5 3
157.0396 1109261 14
157.076 107010.1 1
158.0236 145846.5 1
158.0601 555371.4 7
162.035 317063.9 4
163.0302 103070.5 1
163.0427 91726.1 1
164.0506 2860899.8 38
169.0758 83660 1
171.0552 471333.4 6
176.0507 443813.1 5
177.046 122959.3 1
177.0586 106316.8 1
178.0299 1023836.4 13
178.0663 82570.2 1
179.025 91404.4 1
180.0451 210723.6 2
183.0552 78918.9 1
185.0346 799420.3 10
185.071 434009.1 5
188.0507 217978.3 2
190.0535 100606.2 1
191.0377 458674.9 6
191.0615 278468.4 3
192.0455 2583585.2 34
193.017 364641.4 4
199.0502 78377.1 1
204.0456 2588564.8 34
205.0409 6207241 83
205.053 619499.4 8
206.0613 1235625.9 16
213.0659 671302.3 9
215.0615 309571.9 4
216.0456 231511.1 3
218.0486 327537.3 4
219.0563 385559.7 5
230.0246 126866.1 1
231.02 269289.5 3
231.0563 318222.5 4
231.0801 268667.5 3
233.072 330812.5 4
236.0352 178614.1 2
247.0511 78846.2 1
248.0356 208894.8 2
249.0306 602658.3 8
250.0515 76305.9 1
254.0561 132590.1 1
259.0515 314425.7 4
259.075 126444.5 1
261.0908 143315.4 1
272.0463 285277.2 3
274.0618 117970.6 1
274.0984 119875.2 1
277.0618 284668.2 3
287.07 626830.6 8
302.0933 74549.3 1
345.136 152249.1 2
363.1456 139927.8 1
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