ACCESSION: MSBNK-UFZ-WANA3052213166PH
RECORD_TITLE: Imazapyr; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Imazapyr
CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₅N₃O₃
CH$EXACT_MASS: 261.11134134
CH$SMILES: CC(C)C1(C)N=C(NC1=O)C1=NC=CC=C1C(O)=O
CH$IUPAC: InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)
CH$LINK: CAS 94795-74-1
CH$LINK: CHEBI 82021
CH$LINK: KEGG C18864
CH$LINK: PUBCHEM CID:54738
CH$LINK: INCHIKEY CLQMBPJKHLGMQK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 49445
CH$LINK: COMPTOX DTXSID8034665

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.912 min

MS$FOCUSED_ION: BASE_PEAK 262.1196
MS$FOCUSED_ION: PRECURSOR_M/Z 262.1186
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 28598478
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 3.11.2

PK$SPLASH: splash10-00kk-6920000000-a87d48e909bd6cfcec08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -3.65
  67.054 C5H7+ 1 67.0542 -2.7
  69.0698 C5H9+ 1 69.0699 -1.3
  70.065 C4H8N+ 1 70.0651 -2.17
  71.0729 C4H9N+ 1 71.073 -0.59
  72.0443 C3H6NO+ 1 72.0444 -1.16
  78.0338 C5H4N+ 1 78.0338 -0.44
  79.0417 C5H5N+ 1 79.0417 0.16
  86.0965 C5H12N+ 1 86.0964 0.56
  96.0445 C5H6NO+ 1 96.0444 1.04
  97.0649 C6H9O+ 1 97.0648 0.92
  103.029 C6H3N2+ 1 103.0291 -0.24
  104.0371 C6H4N2+ 1 104.0369 1.52
  105.0448 C6H5N2+ 1 105.0447 0.7
  106.0288 C6H4NO+ 1 106.0287 0.53
  107.0606 C6H7N2+ 1 107.0604 2.46
  121.0396 C6H5N2O+ 1 121.0396 -0.21
  124.0394 C6H6NO2+ 1 124.0393 1.01
  131.0241 C7H3N2O+ 1 131.024 0.73
  132.0812 C9H10N+ 1 132.0808 3.18
  133.0398 C7H5N2O+ 1 133.0396 0.96
  136.0392 C7H6NO2+ 1 136.0393 -0.92
  147.0555 C8H7N2O+ 1 147.0553 1.33
  148.0507 C7H6N3O+ 1 148.0505 1.13
  149.0347 C7H5N2O2+ 1 149.0346 0.85
  156.0686 C10H8N2+ 1 156.0682 2.4
  158.0843 C10H10N2+ 1 158.0838 2.74
  171.0919 C11H11N2+ 1 171.0917 1.32
  172.0509 C9H6N3O+ 1 172.0505 2.09
  173.0586 C9H7N3O+ 1 173.0584 1.46
  173.1075 C11H13N2+ 1 173.1073 0.95
  174.0664 C9H8N3O+ 1 174.0662 0.93
  175.0867 C10H11N2O+ 1 175.0866 0.91
  176.0823 C9H10N3O+ 1 176.0818 2.57
  177.0659 C9H9N2O2+ 1 177.0659 0.26
  184.0635 C11H8N2O+ 1 184.0631 1.96
  191.0691 C9H9N3O2+ 1 191.0689 0.78
  199.0869 C12H11N2O+ 1 199.0866 1.42
  201.0536 C10H7N3O2+ 1 201.0533 1.4
  202.0613 C10H8N3O2+ 1 202.0611 0.88
  216.1137 C12H14N3O+ 1 216.1131 2.5
  217.0973 C12H13N2O2+ 1 217.0972 0.84
  219.0641 C10H9N3O3+ 1 219.0638 1.32
  220.0718 C10H10N3O3+ 1 220.0717 0.42
  234.1239 C12H16N3O2+ 1 234.1237 0.76
  262.1187 C13H16N3O3+ 1 262.1186 0.46
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  58.0649 11286.5 5
  67.054 31315.8 14
  69.0698 1806407.4 840
  70.065 8784.7 4
  71.0729 13628 6
  72.0443 11063.2 5
  78.0338 35111.3 16
  79.0417 12750 5
  86.0965 2148202 999
  96.0445 15047.9 6
  97.0649 54219.9 25
  103.029 12313.4 5
  104.0371 64615.6 30
  105.0448 148053.8 68
  106.0288 8611.2 4
  107.0606 13244.7 6
  121.0396 15918.1 7
  124.0394 37491.3 17
  131.0241 627334.4 291
  132.0812 8953.9 4
  133.0398 115654.5 53
  136.0392 23556 10
  147.0555 602437.2 280
  148.0507 300100.5 139
  149.0347 2044975.5 950
  156.0686 7318.5 3
  158.0843 10575.3 4
  171.0919 23006.5 10
  172.0509 5518.9 2
  173.0586 59962.1 27
  173.1075 63153.8 29
  174.0664 1092736 508
  175.0867 50676.7 23
  176.0823 16144 7
  177.0659 17302.2 8
  184.0635 13275.6 6
  191.0691 97849.8 45
  199.0869 213061.7 99
  201.0536 67533.5 31
  202.0613 1008747.1 469
  216.1137 17984.5 8
  217.0973 379740.5 176
  219.0641 15261.8 7
  220.0718 112397.5 52
  234.1239 19950.3 9
  262.1187 7668.4 3
//