ACCESSION: MSBNK-Eawag-EQ371102
RECORD_TITLE: Imazaquin; LC-ESI-QFT; MS2; CE: 30; 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 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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 312.1336
MS$FOCUSED_ION: PRECURSOR_M/Z 312.1343
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$SPLASH: splash10-03di-0069000000-f08b28ae0e50382dc8d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.96
  69.0697 C5H9+ 1 69.0699 -2.41
  86.0964 C5H12N+ 1 86.0964 -0.65
  97.0648 C6H9O+ 1 97.0648 -0.32
  114.0914 C6H12NO+ 1 114.0913 0.08
  155.0603 C10H7N2+ 1 155.0604 -0.67
  197.0708 C12H9N2O+ 1 197.0709 -0.5
  198.0662 C11H8N3O+ 1 198.0662 0.16
  199.0502 C11H7N2O2+ 1 199.0502 -0.22
  216.0766 C11H10N3O2+ 1 216.0768 -0.57
  223.123 C15H15N2+ 1 223.123 0.29
  224.0816 C13H10N3O+ 1 224.0818 -1.06
  225.1024 C14H13N2O+ 1 225.1022 0.71
  226.0977 C13H12N3O+ 2 226.0975 1.16
  240.15 C15H18N3+ 1 240.1495 1.98
  249.1024 C16H13N2O+ 1 249.1022 0.56
  252.0768 C14H10N3O2+ 1 252.0768 0.11
  266.1289 C16H16N3O+ 1 266.1288 0.31
  267.1128 C16H15N2O2+ 1 267.1128 0.17
  268.1443 C16H18N3O+ 1 268.1444 -0.44
  269.0792 C14H11N3O3+ 1 269.0795 -1.09
  270.0873 C14H12N3O3+ 1 270.0873 0.01
  284.1394 C16H18N3O2+ 1 284.1394 0.09
  294.1237 C17H16N3O2+ 1 294.1237 -0.15
  312.1341 C17H18N3O3+ 1 312.1343 -0.54
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  58.0651 162088.1 1
  69.0697 622871.6 7
  86.0964 3589792.8 40
  97.0648 452850.8 5
  114.0914 349449.6 3
  155.0603 132594.3 1
  197.0708 375967.3 4
  198.0662 1135230.2 12
  199.0502 1909597.4 21
  216.0766 127005.7 1
  223.123 1329765.4 15
  224.0816 105292.5 1
  225.1024 313176.3 3
  226.0977 276666.5 3
  240.15 186293.2 2
  249.1024 304374.3 3
  252.0768 3694953.2 41
  266.1289 10288421 116
  267.1128 17532186 198
  268.1443 299477.9 3
  269.0792 488327.2 5
  270.0873 14597915 165
  284.1394 9485212 107
  294.1237 5505442.5 62
  312.1341 88117232 999
//