ACCESSION: MSBNK-Eawag-EQ371156
RECORD_TITLE: Imazaquin; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-00di-0090000000-74e7d9c856d0f41331e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9985 C3NO- 1 65.9985 0.19
  153.0459 C10H5N2- 1 153.0458 0.77
  155.062 C10H7N2- 1 155.0615 3.34
  168.0565 C10H6N3- 1 168.0567 -1.31
  183.0563 C11H7N2O- 1 183.0564 -0.69
  195.0565 C12H7N2O- 1 195.0564 0.48
  208.0517 C12H6N3O- 1 208.0516 0.55
  222.0674 C13H8N3O- 1 222.0673 0.47
  223.0753 C13H9N3O- 1 223.0751 0.76
  236.0829 C14H10N3O- 1 236.0829 0.02
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.9985 3512.7 6
  153.0459 6952.9 12
  155.062 1541.7 2
  168.0565 2143.9 3
  183.0563 34141.4 61
  195.0565 8541.8 15
  208.0517 119987 215
  222.0674 557126.2 999
  223.0753 108243.5 194
  236.0829 74669 133
//