ACCESSION: MSBNK-LCSB-LU027403
RECORD_TITLE: Imazethapyr; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 274
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7699
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7695
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Imazethapyr
CH$NAME: 5-ethyl-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: C15H19N3O3
CH$EXACT_MASS: 289.1426
CH$SMILES: CCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=O
CH$IUPAC: InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)
CH$LINK: CAS
81335-77-5
CH$LINK: CHEBI
82022
CH$LINK: KEGG
C18865
CH$LINK: PUBCHEM
CID:54740
CH$LINK: INCHIKEY
XVOKUMIPKHGGTN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
49447
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.647 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 290.1499
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21450122.75
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-003b-4490000000-03519114d9a3799917aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.17
53.9974 C2NO+ 1 53.9974 -0.68
58.0651 C3H8N+ 1 58.0651 0.14
67.0542 C5H7+ 1 67.0542 0.26
69.0698 C5H9+ 1 69.0699 -0.39
70.0651 C4H8N+ 1 70.0651 -0.49
71.073 C4H9N+ 1 71.073 0.13
71.0855 C5H11+ 1 71.0855 -0.12
72.0443 C3H6NO+ 1 72.0444 -1.59
72.0809 C4H10N+ 1 72.0808 2
84.0809 C5H10N+ 1 84.0808 1.06
86.0964 C5H12N+ 1 86.0964 -0.15
94.0654 C6H8N+ 1 94.0651 2.85
97.0648 C6H9O+ 2 97.0648 0.39
106.0654 C7H8N+ 1 106.0651 2.48
114.0913 C6H12NO+ 1 114.0913 -0.34
132.0685 C8H8N2+ 1 132.0682 2.04
133.076 C8H9N2+ 1 133.076 0.09
135.0916 C8H11N2+ 1 135.0917 -0.43
138.0914 C8H12NO+ 1 138.0913 0.57
149.071 C8H9N2O+ 1 149.0709 0.12
152.0706 C8H10NO2+ 1 152.0706 -0.2
159.0552 C9H7N2O+ 1 159.0553 -0.3
160.1119 C11H14N+ 1 160.1121 -0.83
161.071 C9H9N2O+ 1 161.0709 0.41
161.1072 C10H13N2+ 1 161.1073 -0.5
162.0552 C9H8NO2+ 1 162.055 1.3
164.0705 C9H10NO2+ 1 164.0706 -0.44
175.0867 C10H11N2O+ 1 175.0866 0.6
176.0819 C9H10N3O+ 2 176.0818 0.46
177.0658 C9H9N2O2+ 1 177.0659 -0.1
179.0813 C9H11N2O2+ 1 179.0815 -1.17
184.1115 C13H14N+ 2 184.1121 -3.32
186.1153 C12H14N2+ 1 186.1151 0.87
189.0661 C10H9N2O2+ 1 189.0659 1.09
191.0815 C10H11N2O2+ 1 191.0815 0.01
194.0926 C9H12N3O2+ 2 194.0924 0.88
199.1228 C13H15N2+ 2 199.123 -0.96
201.0898 C11H11N3O+ 2 201.0897 0.67
201.1387 C13H17N2+ 2 201.1386 0.39
202.0975 C11H12N3O+ 2 202.0975 0.17
203.1179 C12H15N2O+ 1 203.1179 0.03
204.1017 C12H14NO2+ 1 204.1019 -1.04
204.1131 C11H14N3O+ 2 204.1131 -0.31
205.0972 C11H13N2O2+ 1 205.0972 0.42
212.0952 C13H12N2O+ 1 212.0944 3.55
218.1654 C13H20N3+ 1 218.1652 0.99
219.1003 C11H13N3O2+ 2 219.1002 0.46
220.108 C11H14N3O2+ 2 220.1081 -0.42
227.1179 C14H15N2O+ 1 227.1179 0.03
229.0845 C12H11N3O2+ 2 229.0846 -0.34
230.0924 C12H12N3O2+ 2 230.0924 0.09
244.1445 C14H18N3O+ 1 244.1444 0.29
245.1285 C14H17N2O2+ 1 245.1285 0.08
246.1595 C14H20N3O+ 1 246.1601 -2.46
247.095 C12H13N3O3+ 1 247.0951 -0.75
248.103 C12H14N3O3+ 1 248.103 -0.05
260.1023 C13H14N3O3+ 1 260.103 -2.69
262.155 C14H20N3O2+ 1 262.155 0.02
272.1392 C15H18N3O2+ 1 272.1394 -0.48
290.1499 C15H20N3O3+ 1 290.1499 0.07
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
53.0022 35532.7 10
53.9974 4661.6 1
58.0651 110861.4 31
67.0542 21392.4 6
69.0698 2158472 615
70.0651 23041.1 6
71.073 19775.3 5
71.0855 59540.7 16
72.0443 4589.7 1
72.0809 5154.3 1
84.0809 17189.8 4
86.0964 2904452.5 828
94.0654 4186.1 1
97.0648 165418.2 47
106.0654 9704.7 2
114.0913 41749.9 11
132.0685 7998.5 2
133.076 365634.4 104
135.0916 5481.7 1
138.0914 22063.3 6
149.071 7194.6 2
152.0706 6473 1
159.0552 161480.9 46
160.1119 23698.2 6
161.071 27599.6 7
161.1072 29249 8
162.0552 8026.5 2
164.0705 18633.7 5
175.0867 358226.6 102
176.0819 924681.4 263
177.0658 3504179.8 999
179.0813 9716.9 2
184.1115 10247.9 2
186.1153 9152.6 2
189.0661 14644.5 4
191.0815 11667.3 3
194.0926 42812.8 12
199.1228 10577.8 3
201.0898 33945.6 9
201.1387 536295 152
202.0975 775580.4 221
203.1179 223502.1 63
204.1017 40118.7 11
204.1131 92605.5 26
205.0972 44339.7 12
212.0952 6784.9 1
218.1654 14597 4
219.1003 88943.8 25
220.108 15755.4 4
227.1179 590362.9 168
229.0845 83180.5 23
230.0924 2770599.8 789
244.1445 595187 169
245.1285 3207157.8 914
246.1595 5737.3 1
247.095 119455.5 34
248.103 1312105.8 374
260.1023 5961.4 1
262.155 378176.2 107
272.1392 46891 13
290.1499 804599.2 229
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