ACCESSION: MSBNK-LCSB-LU027406
RECORD_TITLE: Imazethapyr; LC-ESI-QFT; MS2; CE: 90; 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 7658
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7655
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 22403801
MS$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$SPLASH: splash10-0l91-3900000000-c8ed705c93a7290caee4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0183 C3H2N+ 1 52.0182 1.48
53.0022 C3HO+ 1 53.0022 0.84
53.0386 C4H5+ 1 53.0386 0.46
53.9975 C2NO+ 1 53.9974 0.59
55.0179 C3H3O+ 1 55.0178 1.58
56.0495 C3H6N+ 1 56.0495 0.65
58.0651 C3H8N+ 1 58.0651 0.4
66.0463 C5H6+ 1 66.0464 -0.83
67.0416 C4H5N+ 1 67.0417 -0.26
67.0542 C5H7+ 1 67.0542 -0.65
67.9893 C3O2+ 1 67.9893 0.22
69.0699 C5H9+ 1 69.0699 -0.28
70.0651 C4H8N+ 1 70.0651 -0.39
71.0729 C4H9N+ 1 71.073 -0.3
72.0445 C3H6NO+ 1 72.0444 1.17
72.0809 C4H10N+ 1 72.0808 1.37
77.0386 C6H5+ 1 77.0386 -0.09
78.0087 C3N3+ 1 78.0087 0.57
78.0338 C5H4N+ 1 78.0338 -0.38
79.0542 C6H7+ 1 79.0542 0.01
80.0495 C5H6N+ 1 80.0495 -0.16
81.0335 C5H5O+ 1 81.0335 0.51
81.0574 C5H7N+ 1 81.0573 1.1
86.0964 C5H12N+ 1 86.0964 0.12
91.0418 C6H5N+ 1 91.0417 1.62
91.0543 C7H7+ 1 91.0542 0.84
93.0573 C6H7N+ 1 93.0573 0.4
93.0698 C7H9+ 1 93.0699 -0.78
94.0651 C6H8N+ 1 94.0651 0.17
95.0492 C6H7O+ 2 95.0491 0.42
96.0444 C5H6NO+ 1 96.0444 0.4
97.0648 C6H9O+ 2 97.0648 0.31
104.0495 C7H6N+ 1 104.0495 0.24
105.0448 C6H5N2+ 1 105.0447 0.31
105.0573 C7H7N+ 1 105.0573 0.36
106.0651 C7H8N+ 1 106.0651 0.03
107.0605 C6H7N2+ 1 107.0604 1.02
107.0732 C7H9N+ 1 107.073 1.92
108.0683 C6H8N2+ 1 108.0682 1.05
108.0807 C7H10N+ 1 108.0808 -1.16
110.0601 C6H8NO+ 1 110.06 0.88
118.0526 C7H6N2+ 1 118.0525 0.06
119.0605 C7H7N2+ 1 119.0604 1.12
120.0683 C7H8N2+ 1 120.0682 1.08
120.0809 C8H10N+ 1 120.0808 1.06
121.0397 C6H5N2O+ 1 121.0396 0.42
121.0522 C7H7NO+ 1 121.0522 -0.04
121.076 C7H9N2+ 1 121.076 -0.03
122.0601 C7H8NO+ 1 122.06 0.3
123.0679 C7H9NO+ 1 123.0679 0.58
124.0758 C7H10NO+ 1 124.0757 0.55
131.0604 C8H7N2+ 1 131.0604 0.4
132.0683 C8H8N2+ 1 132.0682 1
132.0807 C9H10N+ 1 132.0808 -0.64
133.0761 C8H9N2+ 1 133.076 0.21
134.0599 C8H8NO+ 1 134.06 -1.09
134.0837 C8H10N2+ 1 134.0838 -1.25
135.0553 C7H7N2O+ 1 135.0553 0.43
135.0918 C8H11N2+ 1 135.0917 1.04
136.0757 C8H10NO+ 1 136.0757 -0.02
138.0914 C8H12NO+ 1 138.0913 0.46
139.0629 C7H9NO2+ 1 139.0628 0.76
143.0731 C10H9N+ 1 143.073 1
145.0885 C10H11N+ 1 145.0886 -0.98
146.0475 C8H6N2O+ 1 146.0475 0.17
147.0553 C8H7N2O+ 1 147.0553 -0.13
147.0916 C9H11N2+ 1 147.0917 -0.6
149.0348 C7H5N2O2+ 1 149.0346 1.61
149.071 C8H9N2O+ 1 149.0709 0.53
152.0707 C8H10NO2+ 1 152.0706 0.31
157.076 C10H9N2+ 1 157.076 -0.01
158.0714 C9H8N3+ 2 158.0713 1.09
158.0965 C11H12N+ 1 158.0964 0.67
159.0554 C9H7N2O+ 1 159.0553 0.47
160.0632 C9H8N2O+ 1 160.0631 0.39
161.0709 C9H9N2O+ 1 161.0709 -0.07
162.0424 C8H6N2O2+ 1 162.0424 0.29
163.05 C8H7N2O2+ 1 163.0502 -1.48
163.0865 C9H11N2O+ 1 163.0866 -0.31
164.0705 C9H10NO2+ 1 164.0706 -0.63
169.0764 C11H9N2+ 1 169.076 2.36
170.0839 C11H10N2+ 1 170.0838 0.48
171.0916 C11H11N2+ 1 171.0917 -0.4
172.1121 C12H14N+ 1 172.1121 0.4
173.0713 C10H9N2O+ 1 173.0709 2.16
174.1028 C10H12N3+ 2 174.1026 1.26
175.0867 C10H11N2O+ 1 175.0866 0.43
176.0819 C9H10N3O+ 2 176.0818 0.37
177.0659 C9H9N2O2+ 1 177.0659 0.25
184.1001 C12H12N2+ 1 184.0995 3
185.0707 C11H9N2O+ 1 185.0709 -1.32
186.1159 C12H14N2+ 1 186.1151 4.15
187.074 C10H9N3O+ 2 187.074 -0.11
188.0946 C11H12N2O+ 1 188.0944 0.95
191.0816 C10H11N2O2+ 1 191.0815 0.49
197.0709 C12H9N2O+ 1 197.0709 0.03
199.123 C13H15N2+ 2 199.123 0.34
200.0821 C11H10N3O+ 2 200.0818 1.26
202.0977 C11H12N3O+ 2 202.0975 0.92
212.0943 C13H12N2O+ 1 212.0944 -0.69
214.0974 C12H12N3O+ 2 214.0975 -0.2
215.0694 C11H9N3O2+ 2 215.0689 2.07
230.0925 C12H12N3O2+ 2 230.0924 0.62
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
52.0183 13898.4 7
53.0022 242852.6 130
53.0386 54914.6 29
53.9975 46096 24
55.0179 9551.1 5
56.0495 105469.3 56
58.0651 55137.9 29
66.0463 28733.5 15
67.0416 18338.9 9
67.0542 72098.2 38
67.9893 6455.3 3
69.0699 1748772.5 941
70.0651 154291.3 83
71.0729 404614.1 217
72.0445 9027.3 4
72.0809 4986.5 2
77.0386 16531.2 8
78.0087 4691 2
78.0338 8398.1 4
79.0542 136309.9 73
80.0495 54688.4 29
81.0335 17572.8 9
81.0574 12317.5 6
86.0964 1093828.1 588
91.0418 21803.9 11
91.0543 20213.3 10
93.0573 42312.9 22
93.0698 22581.5 12
94.0651 37521.8 20
95.0492 159742.1 85
96.0444 75173.9 40
97.0648 10642.7 5
104.0495 1430094.5 769
105.0448 115082.6 61
105.0573 32882.6 17
106.0651 98134.1 52
107.0605 10700.5 5
107.0732 26212.3 14
108.0683 7879.8 4
108.0807 20248.9 10
110.0601 16229.2 8
118.0526 299496.2 161
119.0605 7306.2 3
120.0683 23538.5 12
120.0809 6633 3
121.0397 207287.9 111
121.0522 24207.7 13
121.076 29921.4 16
122.0601 37167.6 20
123.0679 18264 9
124.0758 1855842.1 999
131.0604 153144.4 82
132.0683 117189.6 63
132.0807 51482 27
133.0761 465590.3 250
134.0599 12520 6
134.0837 6738 3
135.0553 12587.7 6
135.0918 19654.3 10
136.0757 31466.4 16
138.0914 40725 21
139.0629 60151.3 32
143.0731 16878.4 9
145.0885 13437.1 7
146.0475 101753.8 54
147.0553 17619.5 9
147.0916 15886.3 8
149.0348 93985 50
149.071 1152833 620
152.0707 139856.4 75
157.076 14472.3 7
158.0714 13117.9 7
158.0965 17115.1 9
159.0554 1555939.8 837
160.0632 330953.2 178
161.0709 275093.4 148
162.0424 152878.2 82
163.05 8533.2 4
163.0865 11878.3 6
164.0705 5816.8 3
169.0764 14117.3 7
170.0839 8024.6 4
171.0916 19162.9 10
172.1121 7111.5 3
173.0713 17314.6 9
174.1028 12001.4 6
175.0867 913362.8 491
176.0819 111942.1 60
177.0659 681426.2 366
184.1001 20139.2 10
185.0707 5301.1 2
186.1159 4943.7 2
187.074 27789.3 14
188.0946 17743.5 9
191.0816 110360.1 59
197.0709 18215.2 9
199.123 8484.5 4
200.0821 11515.5 6
202.0977 76286.2 41
212.0943 10680.8 5
214.0974 13197.4 7
215.0694 11316.8 6
230.0925 31816.1 17
//
