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
//