ACCESSION: MSBNK-Athens_Univ-AU103005
RECORD_TITLE: Flumequine; LC-ESI-QTOF; MS2; CE: 50 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 1030
CH$NAME: Flumequine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H12FNO3
CH$EXACT_MASS: 261.0801215
CH$SMILES: CC1CCc2cc(cc3c2n1cc(c3=O)C(=O)O)F
CH$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: CHEBI
85269
CH$LINK: PUBCHEM
CID:3374
CH$LINK: INCHIKEY
DPSPPJIUMHPXMA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3257
CH$LINK: COMPTOX
DTXSID5045623
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 7.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 262.087
MS$FOCUSED_ION: PRECURSOR_M/Z 262.0874
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-0fk9-0980000000-91b57386bd019dd7838b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0491 C8H6N+ 3 116.0495 -3.04
119.0293 C8H4F+ 1 119.0292 1.14
120.0354 C8H5F+ 1 120.037 -13.29
126.0331 C9H4N+ 3 126.0338 -5.47
127.0373 C6H7O3+ 2 127.039 -13.34
133.0443 C9H6F+ 1 133.0448 -3.9
144.0431 C9H6NO+ 2 144.0444 -8.68
146.0395 C9H5FN+ 3 146.0401 -3.92
147.0451 C8[13]CH5FN+ 1 147.044 8
148.0542 C6H9FO3+ 3 148.053 7.82
154.0392 C11H6O+ 2 154.0413 -13.8
155.0424 C10[13]CH6O+ 1 155.0452 -18.15
158.0395 C10H5FN+ 3 158.0401 -3.66
159.0466 C10H6FN+ 3 159.0479 -7.82
160.0375 C9H6NO2+ 3 160.0393 -11.19
161.0623 C10H8FN+ 3 161.0635 -7.89
164.0497 C12H6N+ 3 164.0495 1.56
172.0391 C10H6NO2+ 2 172.0393 -1.27
172.0551 C11H7FN+ 3 172.0557 -3.41
173.0614 C8H10FO3+ 3 173.0608 2.9
174.0344 C10H5FNO+ 3 174.035 -3.28
175.0374 C12[13]CH4N+ 1 175.0377 -2.05
176.0488 C13H6N+ 3 176.0495 -3.93
176.0878 C11H11FN+ 3 176.087 4.6
187.0428 C11H6FNO+ 3 187.0428 -0.07
188.051 C11H7FNO+ 3 188.0506 2.03
192.0451 C10H7FNO2+ 2 192.0455 -2.16
200.0494 C12H7FNO+ 2 200.0506 -6.08
200.0874 C13H11FN+ 3 200.087 1.97
202.0294 C11H5FNO2+ 2 202.0299 -2.23
203.0335 C10[13]CH5FNO2+ 1 203.0338 -1.64
220.0401 C11H7FNO3+ 2 220.0404 -1.72
221.0443 C10[13]CH7FNO3+ 1 221.0444 -0.37
232.04 C12H7FNO3+ 1 232.0404 -1.76
238.0506 C14H8NO3+ 1 238.0499 3.2
239.0546 C13[13]CH8NO3+ 1 239.0538 3.67
244.0755 C14H11FNO2+ 1 244.0768 -5.48
262.0881 C14H13FNO3+ 1 262.0874 2.69
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
116.0491 420 7
119.0293 960 16
120.0354 468 7
126.0331 9336 157
127.0373 896 15
133.0443 536 9
144.0431 2672 45
146.0395 26540 447
147.0451 3032 51
148.0542 988 16
154.0392 17184 289
155.0424 996 16
158.0395 556 9
159.0466 672 11
160.0375 368 6
161.0623 616 10
164.0497 1796 30
172.0391 308 5
172.0551 1036 17
173.0614 372 6
174.0344 59312 999
175.0374 4056 68
176.0488 564 9
176.0878 340 5
187.0428 316 5
188.051 300 5
192.0451 1500 25
200.0494 980 16
200.0874 468 7
202.0294 57880 974
203.0335 4568 76
220.0401 40016 673
221.0443 3588 60
232.04 424 7
238.0506 20876 351
239.0546 1988 33
244.0755 1388 23
262.0881 2380 40
//
