ACCESSION: MSBNK-Athens_Univ-AU263003
RECORD_TITLE: Imazapyr; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2630

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$EXACT_MASS: 261.1113413
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.243 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 262.1185
MS$FOCUSED_ION: PRECURSOR_M/Z 262.1186
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0fr2-0890000000-f59dd31b73f8000f43c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.0229 C7H3N2O+ 1 131.024 -8.32
  132.0263 C6[13]CH3N2O+ 1 132.0279 -12.39
  132.0793 C6H12O3+ 3 132.0781 8.92
  133.0382 C7H5N2O+ 1 133.0396 -10.87
  136.0385 C7H6NO2+ 1 136.0393 -5.97
  147.0543 C8H7N2O+ 1 147.0553 -6.65
  148.0493 C7H6N3O+ 2 148.0505 -8.25
  149.0337 C7H5N2O2+ 1 149.0346 -5.96
  150.0365 C6[13]CH5N2O2+ 1 150.0385 -12.95
  151.0412 C7H5N2O[18]O+ 1 151.0393 11.99
  166.06 C7H8N3O2+ 2 166.0611 -6.66
  171.09 C8H13NO3+ 2 171.089 6.04
  173.057 C9H7N3O+ 2 173.0584 -7.74
  173.1063 C11H13N2+ 2 173.1073 -6.15
  174.0652 C9H8N3O+ 2 174.0662 -5.79
  175.0679 C8[13]CH8N3O+ 1 175.0701 -12.31
  175.0849 C10H11N2O+ 1 175.0866 -9.51
  176.0796 C9H10N3O+ 2 176.0818 -12.72
  177.0645 C9H9N2O2+ 1 177.0659 -7.86
  178.0612 C8H8N3O2+ 3 178.0611 0.44
  191.068 C11H11O3+ 2 191.0703 -11.87
  192.0733 C10[13]CH11O3+ 1 192.0742 -4.54
  199.0855 C12H11N2O+ 1 199.0866 -5.52
  200.0888 C11[13]CH11N2O+ 1 200.0905 -8.51
  201.052 C10H7N3O2+ 2 201.0533 -6.23
  202.0604 C12H10O3+ 2 202.0624 -10.37
  203.063 C11[13]CH10O3+ 1 203.0663 -16.48
  204.0652 C10[13]C2H10O3+ 1 204.0697 -21.91
  216.1118 C12H14N3O+ 1 216.1131 -6.17
  217.0967 C12H13N2O2+ 1 217.0972 -2.12
  218.0995 C11[13]CH13N2O2+ 1 218.1011 -7.08
  219.063 C10H9N3O3+ 1 219.0638 -3.68
  219.1018 C10[13]C2H13N2O2+ 1 219.1044 -11.87
  220.0708 C10H10N3O3+ 1 220.0717 -3.88
  221.0733 C9[13]CH10N3O3+ 1 221.0756 -10.14
  234.1233 C12H16N3O2+ 1 234.1237 -1.68
  235.1261 C11[13]CH16N3O2+ 1 235.1276 -6.31
  262.1179 C13H16N3O3+ 1 262.1186 -2.59
  263.1209 C12[13]CH16N3O3+ 1 263.1225 -6.23
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  131.0229 56140 172
  132.0263 4160 12
  132.0793 1652 5
  133.0382 9104 27
  136.0385 2012 6
  147.0543 51520 157
  148.0493 44352 135
  149.0337 326040 999
  150.0365 19636 60
  151.0412 1696 5
  166.06 2220 6
  171.09 2476 7
  173.057 5564 17
  173.1063 25168 77
  174.0652 128616 394
  175.0679 12616 38
  175.0849 10656 32
  176.0796 5236 16
  177.0645 4444 13
  178.0612 1996 6
  191.068 19340 59
  192.0733 3764 11
  199.0855 58720 179
  200.0888 7668 23
  201.052 10980 33
  202.0604 278588 853
  203.063 29048 89
  204.0652 2208 6
  216.1118 17000 52
  217.0967 260696 798
  218.0995 32156 98
  219.063 11636 35
  219.1018 2660 8
  220.0708 84228 258
  221.0733 10180 31
  234.1233 33692 103
  235.1261 4932 15
  262.1179 29272 89
  263.1209 4104 12
//