ACCESSION: MSBNK-UFZ-WANA305225AF82PH
RECORD_TITLE: Imazapyr; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00lb-5900000000-b5fe64aff967968cc792
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.43
  67.0541 C5H7+ 1 67.0542 -1.79
  69.0698 C5H9+ 1 69.0699 -1.19
  70.065 C4H8N+ 1 70.0651 -1.63
  71.0729 C4H9N+ 1 71.073 -1.02
  78.0338 C5H4N+ 1 78.0338 0.24
  79.0417 C5H5N+ 1 79.0417 0.16
  86.0965 C5H12N+ 1 86.0964 0.65
  94.0288 C5H4NO+ 1 94.0287 0.68
  96.0445 C5H6NO+ 1 96.0444 0.81
  97.0648 C6H9O+ 1 97.0648 0.45
  103.0291 C6H3N2+ 1 103.0291 0.72
  104.037 C6H4N2+ 1 104.0369 0.71
  105.0448 C6H5N2+ 1 105.0447 0.7
  106.0288 C6H4NO+ 1 106.0287 1.03
  107.0606 C6H7N2+ 1 107.0604 1.75
  108.0445 C6H6NO+ 1 108.0444 0.66
  110.06 C6H8NO+ 1 110.06 0.02
  121.0397 C6H5N2O+ 1 121.0396 0.49
  124.0394 C6H6NO2+ 1 124.0393 0.82
  130.0652 C9H8N+ 1 130.0651 0.64
  131.0241 C7H3N2O+ 1 131.024 0.85
  133.0397 C7H5N2O+ 1 133.0396 0.5
  136.0393 C7H6NO2+ 1 136.0393 -0.14
  145.0641 C8H7N3+ 1 145.0634 4.15
  146.0715 C8H8N3+ 1 146.0713 1.61
  147.0555 C8H7N2O+ 1 147.0553 1.12
  148.0506 C7H6N3O+ 1 148.0505 0.51
  149.0347 C7H5N2O2+ 1 149.0346 0.85
  156.0686 C10H8N2+ 1 156.0682 2.3
  171.0919 C11H11N2+ 1 171.0917 1.32
  172.0503 C9H6N3O+ 1 172.0505 -1.46
  173.0588 C9H7N3O+ 1 173.0584 2.34
  174.0664 C9H8N3O+ 1 174.0662 1.02
  184.0632 C11H8N2O+ 1 184.0631 0.71
  191.0689 C9H9N3O2+ 1 191.0689 0.06
  199.0865 C12H11N2O+ 1 199.0866 -0.49
  202.0613 C10H8N3O2+ 1 202.0611 0.95
  217.0968 C12H13N2O2+ 1 217.0972 -1.41
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  58.0651 9702.7 7
  67.0541 36083.3 27
  69.0698 1219996.2 937
  70.065 16052.6 12
  71.0729 102771.5 78
  78.0338 271916.9 208
  79.0417 62014.6 47
  86.0965 1141080.1 876
  94.0288 40883.2 31
  96.0445 148158.5 113
  97.0648 12245.2 9
  103.0291 141833.7 108
  104.037 191233.5 146
  105.0448 223950.1 172
  106.0288 44092.3 33
  107.0606 15899.8 12
  108.0445 12506.7 9
  110.06 10652.5 8
  121.0397 104006.6 79
  124.0394 126251.2 96
  130.0652 12434.7 9
  131.0241 1300562.5 999
  133.0397 228362 175
  136.0393 13950.4 10
  145.0641 7740.2 5
  146.0715 11859.1 9
  147.0555 812568.2 624
  148.0506 119236.4 91
  149.0347 913021.4 701
  156.0686 11080.2 8
  171.0919 12920.1 9
  172.0503 6324.4 4
  173.0588 24800.2 19
  174.0664 364354.8 279
  184.0632 11136.4 8
  191.0689 30118 23
  199.0865 24537.1 18
  202.0613 179621.2 137
  217.0968 8915.9 6
//