ACCESSION: MSBNK-Eawag-EQ371103
RECORD_TITLE: Imazaquin; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-014j-3490000000-b9fce991148df1b96b7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.17
  56.0495 C3H6N+ 1 56.0495 0.08
  58.0651 C3H8N+ 1 58.0651 0.07
  67.0542 C5H7+ 1 67.0542 -0.84
  69.0699 C5H9+ 1 69.0699 -0.39
  70.0651 C4H8N+ 1 70.0651 -0.65
  71.073 C4H9N+ 1 71.073 0.27
  71.0855 C5H11+ 1 71.0855 -0.52
  84.0808 C5H10N+ 1 84.0808 -0.19
  86.0964 C5H12N+ 1 86.0964 -0.42
  97.0648 C6H9O+ 1 97.0648 0.19
  101.0384 C8H5+ 1 101.0386 -2.04
  114.0915 C6H12NO+ 1 114.0913 1.22
  116.0492 C8H6N+ 1 116.0495 -2.03
  142.0653 C10H8N+ 1 142.0651 1.16
  153.0443 C10H5N2+ 1 153.0447 -2.9
  154.0526 C10H6N2+ 1 154.0525 0.52
  155.0603 C10H7N2+ 1 155.0604 -0.16
  160.0757 C10H10NO+ 1 160.0757 0.19
  171.0555 C10H7N2O+ 1 171.0553 1.23
  174.055 C10H8NO2+ 1 174.055 0.2
  181.0396 C11H5N2O+ 1 181.0396 -0.11
  182.0965 C13H12N+ 1 182.0964 0.19
  183.0555 C11H7N2O+ 1 183.0553 1.21
  183.0918 C12H11N2+ 1 183.0917 0.74
  184.0392 C11H6NO2+ 1 184.0393 -0.73
  186.0553 C11H8NO2+ 1 186.055 2.02
  197.071 C12H9N2O+ 1 197.0709 0.41
  198.0663 C11H8N3O+ 1 198.0662 0.41
  199.0502 C11H7N2O2+ 1 199.0502 -0.02
  201.0659 C11H9N2O2+ 1 201.0659 0.48
  206.0966 C15H12N+ 1 206.0964 0.7
  211.0503 C12H7N2O2+ 1 211.0502 0.41
  216.0771 C11H10N3O2+ 2 216.0768 1.37
  221.1075 C15H13N2+ 1 221.1073 0.97
  223.0738 C13H9N3O+ 1 223.074 -0.91
  223.123 C15H15N2+ 1 223.123 0.2
  224.0819 C13H10N3O+ 1 224.0818 0.36
  225.1022 C14H13N2O+ 1 225.1022 -0.04
  226.0862 C14H12NO2+ 1 226.0863 -0.16
  226.0973 C13H12N3O+ 1 226.0975 -0.79
  227.0816 C13H11N2O2+ 1 227.0815 0.47
  228.0768 C12H10N3O2+ 1 228.0768 0.12
  240.1009 C15H14NO2+ 1 240.1019 -4.14
  240.1495 C15H18N3+ 1 240.1495 -0.31
  241.0846 C13H11N3O2+ 1 241.0846 -0.12
  242.0927 C13H12N3O2+ 2 242.0924 1.27
  249.1023 C16H13N2O+ 1 249.1022 0.36
  251.069 C14H9N3O2+ 1 251.0689 0.29
  252.0768 C14H10N3O2+ 1 252.0768 0.11
  266.1288 C16H16N3O+ 1 266.1288 0.19
  267.1128 C16H15N2O2+ 1 267.1128 0.06
  268.1443 C16H18N3O+ 1 268.1444 -0.67
  269.0795 C14H11N3O3+ 1 269.0795 0.03
  270.0873 C14H12N3O3+ 1 270.0873 -0.1
  282.0869 C15H12N3O3+ 1 282.0873 -1.41
  284.1393 C16H18N3O2+ 1 284.1394 -0.01
  294.1236 C17H16N3O2+ 1 294.1237 -0.35
  312.1342 C17H18N3O3+ 1 312.1343 -0.22
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  53.0022 69213.4 3
  56.0495 31412.3 1
  58.0651 582203.6 28
  67.0542 86895.4 4
  69.0699 10122115 489
  70.0651 159813.9 7
  71.073 97736.9 4
  71.0855 344904.9 16
  84.0808 166964.1 8
  86.0964 13956826 675
  97.0648 1159576.9 56
  101.0384 32884.9 1
  114.0915 166515.6 8
  116.0492 25534.6 1
  142.0653 54755.1 2
  153.0443 49567.8 2
  154.0526 73641.9 3
  155.0603 1004955.4 48
  160.0757 91866.7 4
  171.0555 27466.7 1
  174.055 23739.6 1
  181.0396 1116076.1 54
  182.0965 100365.8 4
  183.0555 235605.9 11
  183.0918 153471.7 7
  184.0392 59600.2 2
  186.0553 73648.8 3
  197.071 3099787 150
  198.0663 11699527 566
  199.0502 20642978 999
  201.0659 79857.9 3
  206.0966 34181.3 1
  211.0503 335738.9 16
  216.0771 168784.6 8
  221.1075 25409.8 1
  223.0738 166277.6 8
  223.123 1956431.4 94
  224.0819 5207210.5 251
  225.1022 2499447.8 120
  226.0862 110740.4 5
  226.0973 582267.9 28
  227.0816 240329.8 11
  228.0768 94595.4 4
  240.1009 26049.7 1
  240.1495 60468.7 2
  241.0846 286300.5 13
  242.0927 71185.7 3
  249.1023 4085698.5 197
  251.069 818755.7 39
  252.0768 18313032 886
  266.1288 9437266 456
  267.1128 20425778 988
  268.1443 23914.9 1
  269.0795 860191.9 41
  270.0873 7701421.5 372
  282.0869 66731.8 3
  284.1393 1832851.5 88
  294.1236 884703.8 42
  312.1342 5259427 254
//