MassBank Record: MSBNK-BAFG-CSL2311094199
ACCESSION: MSBNK-BAFG-CSL2311094199
RECORD_TITLE: Flumequin; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Flumequin
CH$COMPOUND_CLASS: Pharmaceutical; Antimicrobial
CH$FORMULA: C14H12FNO3
CH$EXACT_MASS: 261.0801
CH$SMILES: CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O
CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)
CH$LINK: CAS
42835-25-6
CH$LINK: INCHIKEY
DPSPPJIUMHPXMA-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.545 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 262.0874
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0f92-7900000000-0a20a1e0f0ea883c1e99
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
51.0289 1.9 48
53.0084 2.8 71
53.0267 0.4 10
74.0169 3.3 83
75.0256 12.1 307
76.0213 1.5 38
77.0393 0.6 15
93.0139 2.1 53
94.0222 0.6 15
95.0299 3.7 94
96.0373 1.4 35
98.0154 10.5 266
98.0461 0.6 15
99.0239 39.3 999
100.0192 26.7 678
101.0381 0.6 15
107.0292 1.1 27
109.0443 0.5 12
118.0226 0.5 12
119.0292 8.1 205
120.0241 3.4 86
120.0359 3.5 88
125.04 1.5 38
126.0338 24.6 625
131.0303 2 50
132.0365 0.6 15
133.0456 1.4 35
145.0324 1.9 48
145.0448 0.9 22
146.0405 8.6 218
147.0347 1.6 40
147.049 0.7 17
152.0504 0.6 15
154.0401 7.2 183
158.0445 1.2 30
159.0493 0.7 17
161.0603 0.5 12
172.0561 2.9 73
174.0349 1.6 40
202.0317 0.5 12
//