ACCESSION: MSBNK-UFZ-WANA305205070APH
RECORD_TITLE: Imazapyr; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 5.904 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 22875920
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$SPLASH: splash10-03di-0090000000-29fb9927d931979b3d77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0696 C5H9+ 1 69.0699 -3.83
  86.0964 C5H12N+ 1 86.0964 -0.28
  149.0348 C7H5N2O2+ 1 149.0346 1.73
  173.1075 C11H13N2+ 1 173.1073 1.15
  190.1344 C11H16N3+ 1 190.1339 2.95
  199.0869 C12H11N2O+ 1 199.0866 1.45
  202.0614 C10H8N3O2+ 1 202.0611 1.51
  216.1135 C12H14N3O+ 1 216.1131 1.44
  217.0973 C12H13N2O2+ 1 217.0972 0.55
  220.0718 C10H10N3O3+ 1 220.0717 0.47
  234.1239 C12H16N3O2+ 1 234.1237 0.67
  244.1082 C13H14N3O2+ 1 244.1081 0.67
  262.1187 C13H16N3O3+ 1 262.1186 0.37
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  69.0696 4485.3 1
  86.0964 42192.9 10
  149.0348 14826 3
  173.1075 44531.6 11
  190.1344 11479 2
  199.0869 10602.1 2
  202.0614 29152.7 7
  216.1135 53817.1 13
  217.0973 277852.1 70
  220.0718 328182.5 83
  234.1239 433615.9 109
  244.1082 29238.1 7
  262.1187 3938112.5 999
//