ACCESSION: MSBNK-UFZ-WANA305213D9F1PH
RECORD_TITLE: Imazapyr; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-014i-3390000000-6a6e15e47d8d71846a82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.065 C3H8N+ 1 58.0651 -2.45
  67.0541 C5H7+ 1 67.0542 -1.79
  69.0698 C5H9+ 1 69.0699 -1.51
  86.0965 C5H12N+ 1 86.0964 0.37
  97.0648 C6H9O+ 1 97.0648 0.52
  105.0448 C6H5N2+ 1 105.0447 0.57
  114.0915 C6H12NO+ 1 114.0913 1.63
  131.024 C7H3N2O+ 1 131.024 -0.22
  132.0807 C9H10N+ 1 132.0808 -0.88
  147.0554 C8H7N2O+ 1 147.0553 0.89
  148.0507 C7H6N3O+ 1 148.0505 0.91
  149.0347 C7H5N2O2+ 1 149.0346 0.73
  166.0614 C7H8N3O2+ 1 166.0611 1.58
  173.1074 C11H13N2+ 1 173.1073 0.53
  174.0663 C9H8N3O+ 1 174.0662 0.69
  175.0868 C10H11N2O+ 1 175.0866 1.03
  176.0709 C10H10NO2+ 1 176.0706 1.49
  176.0818 C9H10N3O+ 1 176.0818 -0.43
  177.0658 C9H9N2O2+ 1 177.0659 -0.47
  178.0616 C8H8N3O2+ 2 178.0611 2.64
  190.1344 C11H16N3+ 1 190.1339 2.81
  191.0691 C9H9N3O2+ 1 191.0689 0.66
  199.0868 C12H11N2O+ 1 199.0866 0.97
  201.0537 C10H7N3O2+ 2 201.0533 1.87
  202.0613 C10H8N3O2+ 1 202.0611 0.82
  216.1135 C12H14N3O+ 1 216.1131 1.51
  217.0973 C12H13N2O2+ 1 217.0972 0.77
  219.0641 C10H9N3O3+ 1 219.0638 1.04
  220.0717 C10H10N3O3+ 1 220.0717 0.29
  234.1238 C12H16N3O2+ 1 234.1237 0.59
  244.1082 C13H14N3O2+ 1 244.1081 0.77
  262.1188 C13H16N3O3+ 1 262.1186 0.82
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  58.065 18481.5 6
  67.0541 15148.1 5
  69.0698 830422.8 283
  86.0965 1531040.4 523
  97.0648 82295.9 28
  105.0448 80682.6 27
  114.0915 11764 4
  131.024 41997.2 14
  132.0807 8582.2 2
  147.0554 71323.2 24
  148.0507 216764.7 74
  149.0347 1288555.8 440
  166.0614 15818.4 5
  173.1074 312861.5 106
  174.0663 286761.7 98
  175.0868 52088.7 17
  176.0709 14080.2 4
  176.0818 37651.5 12
  177.0658 22029.3 7
  178.0616 11176.2 3
  190.1344 10097.1 3
  191.0691 60789 20
  199.0868 390214.6 133
  201.0537 27278.6 9
  202.0613 1280202.4 437
  216.1135 269605.4 92
  217.0973 2922635.5 999
  219.0641 65718.2 22
  220.0717 1157850.1 395
  234.1238 735870.2 251
  244.1082 27636.6 9
  262.1188 885274 302
//