ACCESSION: MSBNK-Athens_Univ-AU263001
RECORD_TITLE: Imazapyr; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 4.228 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$FOCUSED_ION: BASE_PEAK 262.1184
MS$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$SPLASH: splash10-03di-0090000000-883906598e5e4cad4621
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  217.096 C12H13N2O2+ 1 217.0972 -5.44
  220.0708 C10H10N3O3+ 1 220.0717 -3.89
  234.1231 C12H16N3O2+ 1 234.1237 -2.46
  262.1189 C13H16N3O3+ 1 262.1186 0.91
  263.1216 C12[13]CH16N3O3+ 1 263.1225 -3.5
  264.1229 C11[13]C2H16N3O3+ 1 264.1259 -11.18
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  217.096 15528 6
  220.0708 23852 10
  234.1231 26448 11
  262.1189 2243152 999
  263.1216 370096 164
  264.1229 29052 12
//