ACCESSION: MSBNK-Athens_Univ-AU103401
RECORD_TITLE: Oxolinic acid; LC-ESI-QTOF; MS2; CE: Ramp 20.2-30.4 eV; R=35000; [M+H]+
DATE: 2015.06.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
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$EXACT_MASS: 261.0637
CH$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$LINK: KEGG C11342
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.2-30.4 eV
AC$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 6.1 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$FOCUSED_ION: BASE_PEAK 262.0724
MS$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 1.8.1

PK$SPLASH: splash10-03di-0090000000-42a1a31f158e9bef1a7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0554 C3H8O+ 1 60.057 -25.75
  146.0596 C9H8NO+ 2 146.06 -3.08
  148.0394 C8H6NO2+ 2 148.0393 0.37
  158.0604 C10H8NO+ 2 158.06 2.02
  160.0396 C9H6NO2+ 2 160.0393 2.03
  172.0384 C10H6NO2+ 2 172.0393 -5.32
  188.0347 C10H6NO3+ 1 188.0342 2.56
  188.0697 C11H10NO2+ 2 188.0706 -4.92
  200.0705 C12H10NO2+ 2 200.0706 -0.37
  215.0215 C11H5NO4+ 1 215.0213 1.03
  216.0302 C11H6NO4+ 1 216.0291 4.89
  216.0673 C12H10NO3+ 1 216.0655 8.29
  233.0337 C11H7NO5+ 1 233.0319 7.71
  234.0413 C11H8NO5+ 1 234.0397 6.71
  244.0616 C13H10NO4+ 1 244.0604 4.69
  245.0645 C13H11NO4+ 1 245.0683 -15.46
  262.0725 C13H12NO5+ 1 262.071 5.73
  263.0765 C12H11N2O5+ 1 263.0662 38.97
  264.0773 C12H12N2O5+ 1 264.0741 12.26
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  60.0554 1372 9
  146.0596 884 6
  148.0394 828 5
  158.0604 1292 9
  160.0396 964 6
  172.0384 756 5
  188.0347 1156 8
  188.0697 884 6
  200.0705 1336 9
  215.0215 1040 7
  216.0302 2824 20
  216.0673 2936 21
  233.0337 868 6
  234.0413 6964 50
  244.0616 21720 157
  245.0645 3248 23
  262.0725 137988 999
  263.0765 22196 160
  264.0773 2660 19
//