ACCESSION: MSBNK-Athens_Univ-AU263002
RECORD_TITLE: Imazapyr; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 4.244 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: splash10-03di-0090000000-9777564962a3c594a8b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
147.0547 C8H7N2O+ 1 147.0553 -4.05
148.0494 C7H6N3O+ 2 148.0505 -7.37
149.0336 C7H5N2O2+ 1 149.0346 -6.38
173.1064 C11H13N2+ 2 173.1073 -5.34
174.0649 C9H8N3O+ 2 174.0662 -7.12
191.0679 C9H9N3O2+ 2 191.0689 -5.38
199.0855 C12H11N2O+ 1 199.0866 -5.48
202.0605 C10H8N3O2+ 2 202.0611 -2.75
203.0633 C9[13]CH8N3O2+ 1 203.065 -8.3
216.1127 C12H14N3O+ 1 216.1131 -2.16
217.0968 C12H13N2O2+ 1 217.0972 -1.6
218.0998 C11[13]CH13N2O2+ 1 218.1011 -5.65
219.0626 C10H9N3O3+ 1 219.0638 -5.87
220.0713 C10H10N3O3+ 1 220.0717 -1.5
221.0737 C9[13]CH10N3O3+ 1 221.0756 -8.42
234.1235 C12H16N3O2+ 1 234.1237 -0.73
235.1261 C11[13]CH16N3O2+ 1 235.1276 -6.61
244.1075 C13H14N3O2+ 1 244.1081 -2.21
262.1186 C13H16N3O3+ 1 262.1186 0.05
263.1215 C12[13]CH16N3O3+ 1 263.1225 -3.96
264.1234 C11[13]C2H16N3O3+ 1 264.1259 -9.45
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
147.0547 6524 5
148.0494 15016 12
149.0336 70060 59
173.1064 44680 38
174.0649 15944 13
191.0679 8192 6
199.0855 22816 19
202.0605 122972 104
203.0633 12728 10
216.1127 54460 46
217.0968 561032 478
218.0998 61136 52
219.0626 7812 6
220.0713 360084 307
221.0737 31992 27
234.1235 320108 272
235.1261 35508 30
244.1075 13400 11
262.1186 1171532 999
263.1215 125520 107
264.1234 12048 10
//
