ACCESSION: MSBNK-Eawag-EQ371155
RECORD_TITLE: Imazaquin; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-00di-0090000000-08abd93c6bfe729c0403
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9984 C3NO- 1 65.9985 -2.08
  128.0506 C9H6N- 1 128.0506 0.29
  153.0459 C10H5N2- 1 153.0458 0.51
  155.0618 C10H7N2- 1 155.0615 1.99
  168.0571 C10H6N3- 1 168.0567 2.14
  183.0564 C11H7N2O- 1 183.0564 -0.14
  195.0567 C12H7N2O- 1 195.0564 1.81
  208.0517 C12H6N3O- 1 208.0516 0.55
  222.0675 C13H8N3O- 1 222.0673 0.83
  223.0753 C13H9N3O- 1 223.0751 0.67
  224.0832 C13H10N3O- 2 224.0829 1.09
  236.083 C14H10N3O- 1 236.0829 0.27
  251.1062 C15H13N3O- 1 251.1064 -0.68
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  65.9984 1609.1 1
  128.0506 3655.2 3
  153.0459 7567.5 6
  155.0618 2418.3 2
  168.0571 2796.6 2
  183.0564 54627.7 46
  195.0567 1637.4 1
  208.0517 554459 468
  222.0675 1181083.2 999
  223.0753 1161391.5 982
  224.0832 3722.8 3
  236.083 329929.3 279
  251.1062 2964.1 2
//