ACCESSION: MSBNK-Eawag-EQ360903
RECORD_TITLE: Oxolinic acid; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3609

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$EXACT_MASS: 261.06372
CH$SMILES: CCN1C=C(C(=O)C2=CC3=C(C=C21)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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 262.0705
MS$FOCUSED_ION: PRECURSOR_M/Z 262.071
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-03di-0090000000-95faf056ba91e8007c9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0651 C8H8N+ 1 118.0651 0.04
  146.06 C9H8NO+ 1 146.06 0.07
  148.0392 C8H6NO2+ 1 148.0393 -0.84
  158.0601 C10H8NO+ 1 158.06 0.19
  160.039 C9H6NO2+ 1 160.0393 -2.03
  172.0391 C10H6NO2+ 1 172.0393 -0.96
  176.0707 C10H10NO2+ 1 176.0706 0.77
  186.0547 C11H8NO2+ 1 186.055 -1.59
  188.0345 C10H6NO3+ 1 188.0342 1.7
  188.0705 C11H10NO2+ 1 188.0706 -0.51
  200.0705 C12H10NO2+ 1 200.0706 -0.62
  201.0421 C11H7NO3+ 1 201.042 0.38
  215.0206 C11H5NO4+ 1 215.0213 -3.39
  216.0292 C11H6NO4+ 1 216.0291 0.26
  216.0655 C12H10NO3+ 1 216.0655 -0.09
  229.0374 C12H7NO4+ 1 229.037 1.97
  234.0398 C11H8NO5+ 1 234.0397 0.3
  244.0605 C13H10NO4+ 1 244.0604 0.06
  262.0709 C13H12NO5+ 1 262.071 -0.22
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  118.0651 33092 1
  146.06 45251.7 2
  148.0392 66103.4 3
  158.0601 90942.4 4
  160.039 26028.3 1
  172.0391 38616.4 1
  176.0707 46115.1 2
  186.0547 23358.2 1
  188.0345 23622.3 1
  188.0705 54612.4 2
  200.0705 113047.9 5
  201.0421 28606.3 1
  215.0206 66183.8 3
  216.0292 243409.7 11
  216.0655 278993.9 13
  229.0374 23858.6 1
  234.0398 488435.4 22
  244.0605 10574267 496
  262.0709 21296172 999
//