ACCESSION: MSBNK-UFZ-WANA3052155BE0PH
RECORD_TITLE: Imazapyr; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 5.845 min

MS$FOCUSED_ION: BASE_PEAK 262.1197
MS$FOCUSED_ION: PRECURSOR_M/Z 262.1186
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24205770
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$SPLASH: splash10-00kk-7970000000-734f03e10f263c3c1d23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.065 C3H8N+ 1 58.0651 -2.38
  67.0542 C5H7+ 1 67.0542 -0.09
  69.0697 C5H9+ 1 69.0699 -2.07
  86.0964 C5H12N+ 1 86.0964 -0.08
  97.0648 C6H9O+ 1 97.0648 -0.11
  105.0448 C6H5N2+ 1 105.0447 0.65
  131.0239 C7H3N2O+ 1 131.024 -0.33
  147.0553 C8H7N2O+ 1 147.0553 0.38
  148.0506 C7H6N3O+ 1 148.0505 0.39
  149.0346 C7H5N2O2+ 1 149.0346 0.22
  173.1074 C11H13N2+ 1 173.1073 0.27
  174.0662 C9H8N3O+ 1 174.0662 0.16
  175.0866 C10H11N2O+ 1 175.0866 -0.11
  176.0703 C10H10NO2+ 1 176.0706 -1.63
  176.0821 C9H10N3O+ 1 176.0818 1.3
  177.0658 C9H9N2O2+ 1 177.0659 -0.04
  178.0609 C8H8N3O2+ 1 178.0611 -0.88
  191.0691 C9H9N3O2+ 1 191.0689 0.74
  199.0866 C12H11N2O+ 1 199.0866 0.2
  201.0534 C10H7N3O2+ 1 201.0533 0.43
  202.0612 C10H8N3O2+ 1 202.0611 0.44
  216.1133 C12H14N3O+ 1 216.1131 0.52
  217.0972 C12H13N2O2+ 1 217.0972 0.21
  219.0636 C10H9N3O3+ 1 219.0638 -1.25
  220.0716 C10H10N3O3+ 1 220.0717 -0.2
  234.1238 C12H16N3O2+ 1 234.1237 0.33
  262.1187 C13H16N3O3+ 1 262.1186 0.35
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  58.065 16371.8 6
  67.0542 23583.3 9
  69.0697 1806791.4 715
  86.0964 2521596.2 999
  97.0648 95025.2 37
  105.0448 147716.5 58
  131.0239 242994.9 96
  147.0553 299175.6 118
  148.0506 375805.9 148
  149.0346 2398030.8 950
  173.1074 206746.2 81
  174.0662 991477.4 392
  175.0866 88729.7 35
  176.0703 18022.2 7
  176.0821 33578.2 13
  177.0658 30672.4 12
  178.0609 20011.7 7
  191.0691 123367.4 48
  199.0866 450227.2 178
  201.0534 55800 22
  202.0612 1637300.8 648
  216.1133 110552.6 43
  217.0972 1686328 668
  219.0636 61852.1 24
  220.0716 492178.1 194
  234.1238 176861.2 70
  262.1187 141272.3 55
//