ACCESSION: MSBNK-Eawag-EQ371152
RECORD_TITLE: Imazaquin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.26
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 3711

CH$NAME: Imazaquin
CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₇N₃O₃
CH$EXACT_MASS: 311.12699
CH$SMILES: CC(C)C1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)O)C
CH$IUPAC: InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)
CH$LINK: CAS 81335-37-7
CH$LINK: CHEBI 5869
CH$LINK: KEGG C05076
CH$LINK: PUBCHEM CID:54739
CH$LINK: INCHIKEY CABMTIJINOIHOD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 49446
CH$LINK: COMPTOX DTXSID3024152

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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 7.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 310.1195
MS$FOCUSED_ION: PRECURSOR_M/Z 310.1197
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$SPLASH: splash10-01b9-0090000000-17810fd2d37db2743468
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  137.072 C7H9N2O- 1 137.072 0.03
  222.0671 C13H8N3O- 1 222.0673 -0.66
  223.0752 C13H9N3O- 1 223.0751 0.49
  224.083 C13H10N3O- 1 224.0829 0.42
  225.1035 C14H13N2O- 1 225.1033 0.55
  236.0819 C14H10N3O- 1 236.0829 -4.3
  251.1064 C15H13N3O- 1 251.1064 -0.2
  266.13 C16H16N3O- 1 266.1299 0.32
  310.1204 C17H16N3O3- 1 310.1197 2.34
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  137.072 15455.3 1
  222.0671 10552.4 1
  223.0752 7656209 875
  224.083 166882 19
  225.1035 123324.7 14
  236.0819 10763.5 1
  251.1064 168227.6 19
  266.13 8739657 999
  310.1204 19748.1 2
//