ACCESSION: MSBNK-Eawag-EQ360904
RECORD_TITLE: Oxolinic acid; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-03dl-0290000000-db6274d8128c051d14b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.0541 C8H7+ 1 103.0542 -1.23
  106.0288 C6H4NO+ 1 106.0287 0.66
  115.0542 C9H7+ 1 115.0542 -0.58
  117.0573 C8H7N+ 1 117.0573 -0.01
  118.0651 C8H8N+ 1 118.0651 -0.13
  130.0652 C9H8N+ 1 130.0651 0.34
  132.0808 C9H10N+ 1 132.0808 0.41
  133.0282 C8H5O2+ 1 133.0284 -1.62
  142.0651 C10H8N+ 1 142.0651 0.17
  143.0491 C10H7O+ 1 143.0491 -0.15
  146.06 C9H8NO+ 1 146.06 0.07
  148.0393 C8H6NO2+ 1 148.0393 0.1
  158.0237 C9H4NO2+ 1 158.0237 0.22
  158.0601 C10H8NO+ 1 158.06 0.38
  160.0393 C9H6NO2+ 1 160.0393 0.03
  163.0265 C8H5NO3+ 1 163.0264 0.59
  170.0601 C11H8NO+ 1 170.06 0.12
  172.0393 C10H6NO2+ 1 172.0393 -0.03
  173.0472 C10H7NO2+ 1 173.0471 0.41
  174.0551 C10H8NO2+ 1 174.055 1.06
  176.0342 C9H6NO3+ 1 176.0342 -0.28
  176.0707 C10H10NO2+ 1 176.0706 0.43
  177.042 C9H7NO3+ 1 177.042 -0.42
  177.0657 C9H9N2O2+ 1 177.0659 -1.04
  186.0185 C10H4NO3+ 1 186.0186 -0.32
  186.055 C11H8NO2+ 1 186.055 0.24
  187.0265 C10H5NO3+ 1 187.0264 0.62
  187.0627 C11H9NO2+ 1 187.0628 -0.21
  188.0343 C10H6NO3+ 1 188.0342 0.32
  188.0706 C11H10NO2+ 1 188.0706 0.03
  198.055 C12H8NO2+ 1 198.055 0.03
  199.063 C12H9NO2+ 1 199.0628 1.11
  200.0706 C12H10NO2+ 1 200.0706 0.18
  201.0421 C11H7NO3+ 1 201.042 0.23
  204.0293 C10H6NO4+ 1 204.0291 1.01
  214.0134 C11H4NO4+ 1 214.0135 -0.3
  214.0496 C12H8NO3+ 1 214.0499 -1.12
  215.0214 C11H5NO4+ 1 215.0213 0.24
  216.0293 C11H6NO4+ 1 216.0291 0.68
  216.0656 C12H10NO3+ 1 216.0655 0.42
  229.0371 C12H7NO4+ 1 229.037 0.66
  232.0603 C12H10NO4+ 1 232.0604 -0.54
  233.032 C11H7NO5+ 1 233.0319 0.41
  234.0398 C11H8NO5+ 1 234.0397 0.43
  242.0446 C13H8NO4+ 1 242.0448 -0.76
  244.0605 C13H10NO4+ 1 244.0604 0.19
  247.047 C12H9NO5+ 1 247.0475 -1.96
  248.0556 C12H10NO5+ 1 248.0553 0.81
  262.071 C13H12NO5+ 1 262.071 0
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  103.0541 16527.2 1
  106.0288 14036.8 1
  115.0542 31937.3 2
  117.0573 14128.4 1
  118.0651 355947.4 31
  130.0652 416871 36
  132.0808 47206.4 4
  133.0282 16266.8 1
  142.0651 157381.9 13
  143.0491 27003.1 2
  146.06 375970.8 33
  148.0393 665218.3 58
  158.0237 157043 13
  158.0601 1087781.2 96
  160.0393 626737.8 55
  163.0265 23720 2
  170.0601 134403.2 11
  172.0393 507272.2 44
  173.0472 122086.2 10
  174.0551 18142 1
  176.0342 101212.8 8
  176.0707 282521.1 25
  177.042 15477.6 1
  177.0657 17186.5 1
  186.0185 18526.1 1
  186.055 280334.4 24
  187.0265 79876.5 7
  187.0627 104626.4 9
  188.0343 590067.7 52
  188.0706 382740.1 33
  198.055 20832.3 1
  199.063 13819 1
  200.0706 509782.1 45
  201.0421 248933.5 22
  204.0293 13836.9 1
  214.0134 84151.9 7
  214.0496 51640.9 4
  215.0214 528521.3 46
  216.0293 1286347.4 113
  216.0656 1109682 98
  229.0371 266493 23
  232.0603 18162.7 1
  233.032 306773.6 27
  234.0398 3103214 274
  242.0446 30864.9 2
  244.0605 6533647 578
  247.047 24527.8 2
  248.0556 21214.4 1
  262.071 11274754 999
//