ACCESSION: MSBNK-Athens_Univ-AU103405
RECORD_TITLE: Oxolinic acid; 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 1034
CH$NAME: Oxolinic acid
CH$NAME: 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H11NO5
CH$EXACT_MASS: 261.0637225
CH$SMILES: CCn1cc(c(=O)c2c1cc3c(c2)OCO3)C(=O)O
CH$IUPAC: InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)
CH$LINK: CAS
14698-29-4
CH$LINK: CHEBI
138856
CH$LINK: KEGG
C11342
CH$LINK: PUBCHEM
CID:4628
CH$LINK: INCHIKEY
KYGZCKSPAKDVKC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4467
CH$LINK: COMPTOX
DTXSID1021089
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 5.9 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$FOCUSED_ION: BASE_PEAK 262.0706
MS$FOCUSED_ION: PRECURSOR_M/Z 262.071
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$SPLASH: splash10-03di-0920000000-8df3687ee0c2e91f987f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.0644 C8H8N+ 2 118.0651 -5.79
121.0283 C7H5O2+ 1 121.0284 -0.58
130.0284 C8H4NO+ 2 130.0287 -2.75
130.065 C9H8N+ 2 130.0651 -0.63
132.0449 C8H6NO+ 2 132.0444 3.62
133.0281 C8H5O2+ 1 133.0284 -2.58
142.0663 C10H8N+ 3 142.0651 8.16
146.0593 C9H8NO+ 2 146.06 -5.16
148.0384 C8H6NO2+ 2 148.0393 -5.95
158.0237 C9H4NO2+ 2 158.0237 0.25
158.0595 C10H8NO+ 2 158.06 -3.44
159.0304 C9H5NO2+ 2 159.0315 -7.09
159.0649 C7H11O4+ 2 159.0652 -1.51
160.039 C9H6NO2+ 2 160.0393 -2.04
161.0427 C8[13]CH6NO2+ 1 161.0432 -3.4
172.0387 C10H6NO2+ 2 172.0393 -3.32
173.0459 C10H7NO2+ 2 173.0471 -7.39
176.0342 C9H6NO3+ 1 176.0342 -0.11
176.0698 C10H10NO2+ 2 176.0706 -4.33
186.0181 C10H4NO3+ 1 186.0186 -2.6
187.0257 C10H5NO3+ 1 187.0264 -3.94
187.0606 C8H11O5+ 2 187.0601 2.46
188.0332 C10H6NO3+ 1 188.0342 -5.54
214.0142 C11H4NO4+ 1 214.0135 3.36
215.0205 C11H5NO4+ 1 215.0213 -3.91
216.0285 C11H6NO4+ 1 216.0291 -3.14
216.0667 C12H10NO3+ 1 216.0655 5.36
229.037 C12H7NO4+ 1 229.037 0.28
233.0313 C11H7NO5+ 1 233.0319 -2.5
234.0401 C11H8NO5+ 1 234.0397 1.66
244.0604 C13H10NO4+ 1 244.0604 -0.2
262.0707 C13H12NO5+ 1 262.071 -1.27
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
118.0644 480 48
121.0283 488 49
130.0284 652 65
130.065 2952 297
132.0449 384 38
133.0281 1584 159
142.0663 324 32
146.0593 444 44
148.0384 1712 172
158.0237 1680 169
158.0595 1228 123
159.0304 440 44
159.0649 384 38
160.039 9904 999
161.0427 824 83
172.0387 3632 366
173.0459 2232 225
176.0342 388 39
176.0698 308 31
186.0181 1756 177
187.0257 1024 103
187.0606 604 60
188.0332 1568 158
214.0142 2520 254
215.0205 1356 136
216.0285 1272 128
216.0667 304 30
229.037 352 35
233.0313 924 93
234.0401 1656 167
244.0604 468 47
262.0707 604 60
//
