ACCESSION: MSBNK-Athens_Univ-AU263005
RECORD_TITLE: Imazapyr; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 4.252 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$FOCUSED_ION: BASE_PEAK 262.1181
MS$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: splash10-001j-0900000000-c266bfc4c6253aac1f32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0592 C7H7N2+ 2 119.0604 -10.24
129.0432 C5H7NO3+ 2 129.042 9.07
130.0632 C6H10O3+ 3 130.0624 5.6
131.0229 C7H3N2O+ 1 131.024 -8.35
132.0265 C6[13]CH3N2O+ 1 132.0279 -10.83
133.0385 C7H5N2O+ 1 133.0396 -8.71
134.042 C6[13]CH5N2O+ 1 134.0435 -11.76
136.0369 C7H6NO2+ 1 136.0393 -17.64
144.0801 C10H10N+ 3 144.0808 -4.64
145.0625 C8H7N3+ 3 145.0634 -6.38
146.0704 C8H8N3+ 3 146.0713 -6
147.0541 C8H7N2O+ 1 147.0553 -7.99
148.0547 C9H8O2+ 1 148.0519 19.36
149.0334 C7H5N2O2+ 1 149.0346 -7.75
150.0363 C6[13]CH5N2O2+ 1 150.0385 -14.41
155.0606 C10H7N2+ 2 155.0604 1.48
156.0663 C7H10NO3+ 2 156.0655 5.29
157.0728 C7H11NO3+ 2 157.0733 -3.46
159.0416 C8H5N3O+ 2 159.0427 -6.98
160.0618 C9H8N2O+ 1 160.0631 -8.06
171.0891 C8H13NO3+ 2 171.089 0.64
172.049 C9H6N3O+ 2 172.0505 -8.75
173.057 C9H7N3O+ 2 173.0584 -7.82
174.0649 C9H8N3O+ 2 174.0662 -7.6
175.068 C8[13]CH8N3O+ 1 175.0701 -11.96
175.0842 C10H11N2O+ 1 175.0866 -13.57
183.0522 C11H7N2O+ 1 183.0553 -16.75
184.0607 C11H8N2O+ 1 184.0631 -13.34
186.0661 C10H8N3O+ 2 186.0662 -0.66
191.0675 C9H9N3O2+ 2 191.0689 -7.71
192.073 C9H10N3O2+ 1 192.0768 -19.46
199.085 C12H11N2O+ 1 199.0866 -7.81
201.0524 C10H7N3O2+ 2 201.0533 -4.48
202.0598 C10H8N3O2+ 2 202.0611 -6.53
203.0642 C9[13]CH8N3O2+ 1 203.065 -3.84
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
119.0592 1240 10
129.0432 2804 24
130.0632 1416 12
131.0229 114484 999
132.0265 9000 78
133.0385 19848 173
134.042 1356 11
136.0369 756 6
144.0801 580 5
145.0625 1128 9
146.0704 1508 13
147.0541 74140 646
148.0547 8404 73
149.0334 47400 413
150.0363 3520 30
155.0606 676 5
156.0663 1856 16
157.0728 1164 10
159.0416 724 6
160.0618 956 8
171.0891 1024 8
172.049 840 7
173.057 1140 9
174.0649 15200 132
175.068 2020 17
175.0842 860 7
183.0522 688 6
184.0607 1232 10
186.0661 1140 9
191.0675 1128 9
192.073 812 7
199.085 752 6
201.0524 660 5
202.0598 7932 69
203.0642 1228 10
//
