ACCESSION: MSBNK-UFZ-WANA305211C9CFPH
RECORD_TITLE: Imazapyr; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-03xr-0090000000-c64508d260981a4b5e5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -3.04
  69.0697 C5H9+ 1 69.0699 -1.85
  86.0964 C5H12N+ 1 86.0964 0.01
  97.0648 C6H9O+ 1 97.0648 0.52
  105.0446 C6H5N2+ 1 105.0447 -0.73
  114.0915 C6H12NO+ 1 114.0913 1.16
  147.0554 C8H7N2O+ 1 147.0553 1
  148.0507 C7H6N3O+ 1 148.0505 0.91
  149.0346 C7H5N2O2+ 1 149.0346 0.22
  173.1074 C11H13N2+ 1 173.1073 0.62
  174.0662 C9H8N3O+ 1 174.0662 0.25
  175.0866 C10H11N2O+ 1 175.0866 -0.11
  176.082 C9H10N3O+ 1 176.0818 1.04
  190.1338 C11H16N3+ 1 190.1339 -0.16
  191.0692 C9H9N3O2+ 1 191.0689 1.22
  199.0867 C12H11N2O+ 1 199.0866 0.58
  202.0612 C10H8N3O2+ 1 202.0611 0.51
  216.1133 C12H14N3O+ 1 216.1131 0.95
  217.0973 C12H13N2O2+ 1 217.0972 0.49
  219.064 C10H9N3O3+ 1 219.0638 0.9
  220.0717 C10H10N3O3+ 1 220.0717 0.29
  234.1238 C12H16N3O2+ 1 234.1237 0.4
  244.1081 C13H14N3O2+ 1 244.1081 0.33
  262.1187 C13H16N3O3+ 1 262.1186 0.35
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  58.0649 16153.4 3
  69.0697 205502.9 46
  86.0964 767985.8 173
  97.0648 53876.6 12
  105.0446 29688.1 6
  114.0915 19544.1 4
  147.0554 28892.4 6
  148.0507 96816.5 21
  149.0346 428195.8 96
  173.1074 341324.4 77
  174.0662 30421.5 6
  175.0866 26442.5 5
  176.082 22311.4 5
  190.1338 45720.4 10
  191.0692 19166.5 4
  199.0867 198410.1 44
  202.0612 615968.8 138
  216.1133 332198.3 74
  217.0973 3048656.2 687
  219.064 45785.5 10
  220.0717 1816899.2 409
  234.1238 1688441.4 380
  244.1081 74079.9 16
  262.1187 4428326 999
//