ACCESSION: MSBNK-Eawag-EQ371104
RECORD_TITLE: Imazaquin; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0002-4940000000-b0090467985dfe11f5b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.36
  53.9975 C2NO+ 1 53.9974 0.18
  56.0495 C3H6N+ 1 56.0495 0.26
  58.0651 C3H8N+ 1 58.0651 0.25
  67.0543 C5H7+ 1 67.0542 0.5
  67.9893 C3O2+ 1 67.9893 0.58
  69.0699 C5H9+ 1 69.0699 -0.1
  70.0651 C4H8N+ 1 70.0651 -0.08
  71.0729 C4H9N+ 1 71.073 -0.29
  71.0855 C5H11+ 1 71.0855 -0.52
  72.0444 C3H6NO+ 1 72.0444 -0.42
  84.0808 C5H10N+ 1 84.0808 0.29
  86.0964 C5H12N+ 1 86.0964 -0.18
  94.0652 C6H8N+ 1 94.0651 1.22
  97.0648 C6H9O+ 1 97.0648 0.4
  101.0385 C8H5+ 1 101.0386 -0.66
  115.0419 C8H5N+ 1 115.0417 2.26
  116.0496 C8H6N+ 1 116.0495 0.73
  128.0493 C9H6N+ 1 128.0495 -1.45
  129.0573 C9H7N+ 1 129.0573 -0.31
  130.0527 C8H6N2+ 1 130.0525 1.08
  130.0653 C9H8N+ 1 130.0651 1.03
  142.0653 C10H8N+ 1 142.0651 1.02
  143.0366 C9H5NO+ 1 143.0366 0.38
  143.0603 C9H7N2+ 1 143.0604 -0.59
  144.0445 C9H6NO+ 1 144.0444 0.83
  146.0601 C9H8NO+ 1 146.06 0.2
  153.0447 C10H5N2+ 1 153.0447 -0.42
  154.0526 C10H6N2+ 1 154.0525 0.39
  155.0604 C10H7N2+ 1 155.0604 0.36
  156.0445 C10H6NO+ 1 156.0444 0.51
  156.0684 C10H8N2+ 1 156.0682 0.96
  157.076 C10H9N2+ 1 157.076 -0.16
  158.0475 C9H6N2O+ 1 158.0475 0.42
  158.0599 C10H8NO+ 1 158.06 -0.57
  160.0757 C10H10NO+ 1 160.0757 0.19
  161.0472 C9H7NO2+ 1 161.0471 0.25
  161.071 C9H9N2O+ 1 161.0709 0.13
  167.073 C12H9N+ 1 167.073 0.35
  171.0554 C10H7N2O+ 1 171.0553 0.41
  174.0551 C10H8NO2+ 1 174.055 0.72
  180.0807 C13H10N+ 1 180.0808 -0.31
  181.0397 C11H5N2O+ 1 181.0396 0.28
  182.0713 C11H8N3+ 1 182.0713 -0.02
  182.0965 C13H12N+ 1 182.0964 0.52
  183.0554 C11H7N2O+ 1 183.0553 0.44
  183.0918 C12H11N2+ 1 183.0917 0.57
  184.0393 C11H6NO2+ 1 184.0393 -0.08
  186.0547 C11H8NO2+ 1 186.055 -1.16
  194.0963 C14H12N+ 1 194.0964 -0.6
  196.0871 C12H10N3+ 1 196.0869 1.05
  197.0711 C12H9N2O+ 1 197.0709 0.71
  198.0663 C11H8N3O+ 1 198.0662 0.61
  199.0503 C11H7N2O2+ 1 199.0502 0.28
  200.0579 C11H8N2O2+ 1 200.058 -0.59
  201.0658 C11H9N2O2+ 1 201.0659 -0.32
  206.0841 C14H10N2+ 1 206.0838 1.41
  206.0965 C15H12N+ 1 206.0964 0.31
  207.0918 C14H11N2+ 1 207.0917 0.51
  208.0757 C14H10NO+ 1 208.0757 0.19
  208.0997 C14H12N2+ 1 208.0995 0.87
  210.079 C13H10N2O+ 1 210.0788 0.98
  211.0502 C12H7N2O2+ 1 211.0502 -0.11
  213.0659 C12H9N2O2+ 1 213.0659 0.17
  220.0992 C15H12N2+ 1 220.0995 -1.18
  221.1075 C15H13N2+ 1 221.1073 0.7
  222.0661 C13H8N3O+ 1 222.0662 -0.17
  222.091 C15H12NO+ 1 222.0913 -1.35
  223.0742 C13H9N3O+ 1 223.074 0.7
  223.0853 C12H9N5+ 1 223.0852 0.33
  223.1229 C15H15N2+ 1 223.123 -0.2
  224.082 C13H10N3O+ 1 224.0818 0.59
  225.1023 C14H13N2O+ 1 225.1022 0.22
  226.086 C14H12NO2+ 1 226.0863 -1.17
  226.0975 C13H12N3O+ 1 226.0975 0.23
  227.0814 C13H11N2O2+ 1 227.0815 -0.59
  232.076 C16H10NO+ 1 232.0757 1.51
  234.0789 C15H10N2O+ 1 234.0788 0.54
  236.082 C14H10N3O+ 1 236.0818 0.47
  241.0847 C13H11N3O2+ 2 241.0846 0.67
  249.1024 C16H13N2O+ 1 249.1022 0.44
  251.0691 C14H9N3O2+ 2 251.0689 0.84
  252.0768 C14H10N3O2+ 2 252.0768 0.35
  264.0762 C15H10N3O2+ 1 264.0768 -2.13
  266.1289 C16H16N3O+ 1 266.1288 0.42
  267.1129 C16H15N2O2+ 1 267.1128 0.28
  269.0794 C14H11N3O3+ 1 269.0795 -0.31
  270.0873 C14H12N3O3+ 1 270.0873 -0.21
  312.1345 C17H18N3O3+ 1 312.1343 0.84
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  53.0022 313945.4 13
  53.9975 79523.7 3
  56.0495 91821.9 3
  58.0651 390167.6 16
  67.0543 261058.6 11
  67.9893 105820.7 4
  69.0699 14372110 619
  70.0651 369839.4 15
  71.0729 388426.9 16
  71.0855 267797.2 11
  72.0444 75746.8 3
  84.0808 160866.1 6
  86.0964 13872672 598
  94.0652 24184 1
  97.0648 537827.6 23
  101.0385 56367.9 2
  115.0419 103529.9 4
  116.0496 68415.4 2
  128.0493 512511.6 22
  129.0573 105868.9 4
  130.0527 189389.8 8
  130.0653 57958 2
  142.0653 165965 7
  143.0366 196385.2 8
  143.0603 78370.8 3
  144.0445 52710.9 2
  146.0601 823498.1 35
  153.0447 345454.3 14
  154.0526 709863.3 30
  155.0604 1570022 67
  156.0445 24644.7 1
  156.0684 112686.5 4
  157.076 181738.7 7
  158.0475 154183.9 6
  158.0599 102658.3 4
  160.0757 243239.1 10
  161.0472 62417.4 2
  161.071 23696.9 1
  167.073 116950.5 5
  171.0554 648167.2 27
  174.0551 704092.3 30
  180.0807 115186.2 4
  181.0397 9843495 424
  182.0713 28697.9 1
  182.0965 146288.7 6
  183.0554 1889197.4 81
  183.0918 184236.5 7
  184.0393 106552.1 4
  186.0547 171445.6 7
  194.0963 59407.3 2
  196.0871 69207.2 2
  197.0711 9113151 393
  198.0663 11603362 500
  199.0503 23159796 999
  200.0579 47878.3 2
  201.0658 92307.8 3
  206.0841 79904.3 3
  206.0965 30350.3 1
  207.0918 27585.9 1
  208.0757 90261.5 3
  208.0997 60299.2 2
  210.079 305979.7 13
  211.0502 128543.4 5
  213.0659 51876.8 2
  220.0992 27194.6 1
  221.1075 167282.6 7
  222.0661 195484.1 8
  222.091 117350 5
  223.0742 511955.1 22
  223.0853 32658.9 1
  223.1229 377349.1 16
  224.082 9290638 400
  225.1023 1792905 77
  226.086 82316.7 3
  226.0975 149173.4 6
  227.0814 166530.2 7
  232.076 66271.8 2
  234.0789 417381.8 18
  236.082 31391 1
  241.0847 268164.7 11
  249.1024 2442914.2 105
  251.0691 657198 28
  252.0768 8009438 345
  264.0762 28503 1
  266.1289 706675.5 30
  267.1129 1483777.8 64
  269.0794 183993.5 7
  270.0873 403940.9 17
  312.1345 59040.8 2
//