ACCESSION: MSBNK-UFZ-WANA3052237762PH
RECORD_TITLE: Imazapyr; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-00lb-5900000000-d7204eee546a56b84c40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.065 C3H8N+ 1 58.0651 -1.94
  67.0541 C5H7+ 1 67.0542 -1.9
  69.0698 C5H9+ 1 69.0699 -1.3
  70.065 C4H8N+ 1 70.0651 -2.5
  71.0729 C4H9N+ 1 71.073 -0.7
  72.0443 C3H6NO+ 1 72.0444 -1.8
  78.0338 C5H4N+ 1 78.0338 0.05
  79.0417 C5H5N+ 1 79.0417 0.74
  86.0965 C5H12N+ 1 86.0964 0.47
  94.0288 C5H4NO+ 1 94.0287 0.27
  96.0445 C5H6NO+ 1 96.0444 0.73
  97.0648 C6H9O+ 1 97.0648 0.21
  103.0291 C6H3N2+ 1 103.0291 0.35
  104.037 C6H4N2+ 1 104.0369 0.71
  105.0448 C6H5N2+ 1 105.0447 0.63
  106.0288 C6H4NO+ 1 106.0287 1.03
  107.0605 C6H7N2+ 1 107.0604 0.97
  108.0445 C6H6NO+ 1 108.0444 0.87
  110.06 C6H8NO+ 1 110.06 0.02
  121.0397 C6H5N2O+ 1 121.0396 0.74
  124.0394 C6H6NO2+ 1 124.0393 0.58
  130.065 C9H8N+ 1 130.0651 -1
  131.0241 C7H3N2O+ 1 131.024 0.61
  133.0397 C7H5N2O+ 1 133.0396 0.38
  136.0396 C7H6NO2+ 1 136.0393 2.11
  145.063 C8H7N3+ 1 145.0634 -2.79
  146.0718 C8H8N3+ 1 146.0713 3.6
  147.0555 C8H7N2O+ 1 147.0553 1.12
  148.0507 C7H6N3O+ 1 148.0505 1.03
  149.0347 C7H5N2O2+ 1 149.0346 0.75
  156.069 C10H8N2+ 1 156.0682 4.94
  158.0845 C10H10N2+ 1 158.0838 4.09
  171.0919 C11H11N2+ 1 171.0917 1.58
  172.0513 C9H6N3O+ 2 172.0505 4.22
  173.0585 C9H7N3O+ 1 173.0584 1.02
  173.1076 C11H13N2+ 1 173.1073 1.48
  174.0663 C9H8N3O+ 1 174.0662 0.84
  175.0866 C10H11N2O+ 1 175.0866 0.21
  177.0661 C9H9N2O2+ 1 177.0659 1.29
  184.0631 C11H8N2O+ 1 184.0631 -0.12
  191.0691 C9H9N3O2+ 1 191.0689 0.94
  199.0868 C12H11N2O+ 1 199.0866 1.19
  201.0536 C10H7N3O2+ 1 201.0533 1.56
  202.0613 C10H8N3O2+ 1 202.0611 0.73
  217.0973 C12H13N2O2+ 1 217.0972 0.84
  220.0718 C10H10N3O3+ 1 220.0717 0.49
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  58.065 10072.3 5
  67.0541 35286.9 20
  69.0698 1567470.8 918
  70.065 14644.8 8
  71.0729 45418.5 26
  72.0443 7076.8 4
  78.0338 113273.7 66
  79.0417 29990.5 17
  86.0965 1704498 999
  94.0288 16630.5 9
  96.0445 70970.5 41
  97.0648 23508 13
  103.0291 45628 26
  104.037 137513.3 80
  105.0448 184133.2 107
  106.0288 27742.2 16
  107.0605 14949.4 8
  108.0445 10334.5 6
  110.06 11770.5 6
  121.0397 41992.3 24
  124.0394 95252.2 55
  130.065 9121.8 5
  131.0241 1116942 654
  133.0397 223298.4 130
  136.0396 24172.7 14
  145.063 9261.9 5
  146.0718 8210.7 4
  147.0555 843404.8 494
  148.0507 206361 120
  149.0347 1493692 875
  156.069 8857 5
  158.0845 11507.5 6
  171.0919 15823.5 9
  172.0513 8905.3 5
  173.0585 44002.6 25
  173.1076 16813.2 9
  174.0663 801877.8 469
  175.0866 32615.9 19
  177.0661 14295.3 8
  184.0631 18889.5 11
  191.0691 59396.1 34
  199.0868 74459.9 43
  201.0536 23120.9 13
  202.0613 478673.3 280
  217.0973 51631.5 30
  220.0718 16832.8 9
//