ACCESSION: MSBNK-LCSB-LU027405
RECORD_TITLE: Imazethapyr; LC-ESI-QFT; MS2; CE: 75; 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 7673
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7672
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 25418056.8125
MS$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$SPLASH: splash10-05r9-4900000000-fa2deee8d18e55c565e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.3
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 1.18
53.9974 C2NO+ 1 53.9974 0.1
55.0179 C3H3O+ 1 55.0178 1.79
56.0495 C3H6N+ 1 56.0495 0.24
58.0651 C3H8N+ 1 58.0651 -0.78
66.0464 C5H6+ 1 66.0464 -0.02
67.0415 C4H5N+ 1 67.0417 -2.2
67.0542 C5H7+ 1 67.0542 -0.19
67.9892 C3O2+ 1 67.9893 -1.46
69.0698 C5H9+ 1 69.0699 -0.73
70.0651 C4H8N+ 1 70.0651 -0.71
71.0729 C4H9N+ 1 71.073 -0.62
71.0855 C5H11+ 1 71.0855 0.09
72.0443 C3H6NO+ 1 72.0444 -0.74
72.0807 C4H10N+ 1 72.0808 -0.75
77.0386 C6H5+ 1 77.0386 0.01
78.0086 C3N3+ 1 78.0087 -0.7
78.0338 C5H4N+ 1 78.0338 -0.18
79.0542 C6H7+ 1 79.0542 0.11
80.0494 C5H6N+ 1 80.0495 -0.92
81.0334 C5H5O+ 1 81.0335 -0.81
81.0573 C5H7N+ 1 81.0573 -0.31
84.0808 C5H10N+ 1 84.0808 0.24
86.0964 C5H12N+ 1 86.0964 -0.23
91.0415 C6H5N+ 1 91.0417 -1.48
91.0542 C7H7+ 1 91.0542 -0.34
93.0574 C6H7N+ 1 93.0573 0.81
93.0698 C7H9+ 1 93.0699 -0.62
94.065 C6H8N+ 1 94.0651 -0.88
95.0492 C6H7O+ 2 95.0491 0.58
96.0443 C5H6NO+ 1 96.0444 -0.64
97.0649 C6H9O+ 2 97.0648 1.1
104.0494 C7H6N+ 1 104.0495 -0.27
105.0447 C6H5N2+ 1 105.0447 0.16
105.0574 C7H7N+ 1 105.0573 1.3
106.065 C7H8N+ 1 106.0651 -1.05
107.0605 C6H7N2+ 1 107.0604 1.02
107.073 C7H9N+ 1 107.073 0.78
108.0681 C6H8N2+ 1 108.0682 -0.71
108.0809 C7H10N+ 1 108.0808 1.38
110.0601 C6H8NO+ 1 110.06 0.6
118.0525 C7H6N2+ 1 118.0525 -0.52
119.0605 C7H7N2+ 1 119.0604 0.93
120.0682 C7H8N2+ 1 120.0682 -0.25
120.0808 C8H10N+ 1 120.0808 0.42
121.0397 C6H5N2O+ 1 121.0396 0.11
121.0522 C7H7NO+ 1 121.0522 -0.04
121.0761 C7H9N2+ 1 121.076 0.79
122.0601 C7H8NO+ 1 122.06 0.18
123.0678 C7H9NO+ 1 123.0679 -0.47
124.0757 C7H10NO+ 1 124.0757 0.18
131.0603 C8H7N2+ 1 131.0604 -0.53
132.0682 C8H8N2+ 1 132.0682 0.07
132.0808 C9H10N+ 1 132.0808 -0.07
133.076 C8H9N2+ 1 133.076 -0.02
134.06 C8H8NO+ 1 134.06 -0.41
134.0839 C8H10N2+ 1 134.0838 0.57
135.0553 C7H7N2O+ 1 135.0553 0.2
135.0915 C8H11N2+ 1 135.0917 -1.56
136.0757 C8H10NO+ 1 136.0757 -0.14
138.0912 C8H12NO+ 1 138.0913 -1.09
139.0628 C7H9NO2+ 1 139.0628 0.32
143.0732 C10H9N+ 1 143.073 1.64
145.0886 C10H11N+ 1 145.0886 0.28
146.0475 C8H6N2O+ 1 146.0475 0.17
147.0552 C8H7N2O+ 1 147.0553 -0.44
147.0919 C9H11N2+ 1 147.0917 1.47
149.0346 C7H5N2O2+ 1 149.0346 0.28
149.071 C8H9N2O+ 1 149.0709 0.22
152.0706 C8H10NO2+ 1 152.0706 0
157.0763 C10H9N2+ 1 157.076 1.74
158.0711 C9H8N3+ 2 158.0713 -0.84
158.0969 C11H12N+ 1 158.0964 2.7
159.0553 C9H7N2O+ 1 159.0553 -0.01
160.0631 C9H8N2O+ 1 160.0631 -0.18
160.1119 C11H14N+ 1 160.1121 -1.11
161.0709 C9H9N2O+ 1 161.0709 -0.26
162.0425 C8H6N2O2+ 1 162.0424 0.47
162.0548 C9H8NO2+ 1 162.055 -1.05
163.0501 C8H7N2O2+ 1 163.0502 -0.35
163.0864 C9H11N2O+ 1 163.0866 -1.34
164.0706 C9H10NO2+ 1 164.0706 -0.26
169.0761 C11H9N2+ 1 169.076 0.74
170.084 C11H10N2+ 1 170.0838 0.75
171.0918 C11H11N2+ 1 171.0917 0.76
172.1121 C12H14N+ 1 172.1121 -0.04
173.0708 C10H9N2O+ 1 173.0709 -0.75
174.1025 C10H12N3+ 2 174.1026 -0.15
175.0866 C10H11N2O+ 1 175.0866 0.17
176.0818 C9H10N3O+ 2 176.0818 0.02
177.0658 C9H9N2O2+ 1 177.0659 -0.36
184.0997 C12H12N2+ 1 184.0995 0.92
185.0706 C11H9N2O+ 1 185.0709 -1.82
185.1075 C12H13N2+ 1 185.1073 1.19
186.0915 C12H12NO+ 1 186.0913 0.66
186.1153 C12H14N2+ 2 186.1151 0.54
187.0742 C10H9N3O+ 2 187.074 1.03
188.0947 C11H12N2O+ 1 188.0944 1.6
191.0815 C10H11N2O2+ 1 191.0815 -0.07
197.0711 C12H9N2O+ 1 197.0709 0.57
198.0793 C12H10N2O+ 1 198.0788 2.67
199.123 C13H15N2+ 2 199.123 -0.12
200.0819 C11H10N3O+ 2 200.0818 0.19
201.0896 C11H11N3O+ 2 201.0897 -0.31
201.1386 C13H17N2+ 2 201.1386 0.09
202.0975 C11H12N3O+ 2 202.0975 -0.06
203.118 C12H15N2O+ 1 203.1179 0.48
204.1018 C12H14NO2+ 1 204.1019 -0.52
205.0965 C11H13N2O2+ 1 205.0972 -3.3
212.0945 C13H12N2O+ 1 212.0944 0.31
214.0973 C12H12N3O+ 2 214.0975 -1.05
215.0685 C11H9N3O2+ 2 215.0689 -1.98
219.1002 C11H13N3O2+ 2 219.1002 -0.31
220.108 C11H14N3O2+ 2 220.1081 -0.07
227.1178 C14H15N2O+ 1 227.1179 -0.57
229.0845 C12H11N3O2+ 2 229.0846 -0.14
230.0924 C12H12N3O2+ 2 230.0924 -0.18
245.1289 C14H17N2O2+ 1 245.1285 2.01
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
52.0182 5672.7 2
53.0022 195263.1 77
53.0386 13032.3 5
53.9974 39877.3 15
55.0179 8039.9 3
56.0495 51584 20
58.0651 61885.9 24
66.0464 15160.8 6
67.0415 4439.9 1
67.0542 76117.9 30
67.9892 6942.6 2
69.0698 2518313.8 999
70.0651 82943.2 32
71.0729 225556.6 89
71.0855 19163.2 7
72.0443 22660.4 8
72.0807 8246.7 3
77.0386 10612.5 4
78.0086 6890 2
78.0338 4434.5 1
79.0542 30992.9 12
80.0494 13849 5
81.0334 15802.2 6
81.0573 4879.1 1
84.0808 7983.5 3
86.0964 2100090 833
91.0415 4680.7 1
91.0542 8648.5 3
93.0574 21429.8 8
93.0698 31036.9 12
94.065 21687.7 8
95.0492 44236.3 17
96.0443 29072 11
97.0649 23931 9
104.0494 444743.7 176
105.0447 33680 13
105.0574 8604.1 3
106.065 37836.8 15
107.0605 6377.4 2
107.073 19204.1 7
108.0681 8096 3
108.0809 7718.1 3
110.0601 12064.5 4
118.0525 69181.2 27
119.0605 4698.9 1
120.0682 16971.8 6
120.0808 4860 1
121.0397 176893.2 70
121.0522 10435.1 4
121.0761 16960.2 6
122.0601 22532.9 8
123.0678 12788.1 5
124.0757 798852.3 316
131.0603 48953 19
132.0682 66512.2 26
132.0808 19558.1 7
133.076 463389.8 183
134.06 5259.5 2
134.0839 7124.6 2
135.0553 9935.7 3
135.0915 30851.1 12
136.0757 35093.8 13
138.0912 39297.6 15
139.0628 30870.4 12
143.0732 4988.4 1
145.0886 13821.7 5
146.0475 32884.2 13
147.0552 6753.1 2
147.0919 9749.1 3
149.0346 89983.1 35
149.071 743757.9 295
152.0706 186927.2 74
157.0763 7536.8 2
158.0711 8214.8 3
158.0969 21319.2 8
159.0553 2231189 885
160.0631 130699.9 51
160.1119 8765.8 3
161.0709 432452.4 171
162.0425 75522.4 29
162.0548 9506.5 3
163.0501 6974.6 2
163.0864 5406.7 2
164.0706 32356 12
169.0761 6141.4 2
170.084 10108.8 4
171.0918 16607.7 6
172.1121 5545.5 2
173.0708 10930.2 4
174.1025 16087.5 6
175.0866 1665569.4 660
176.0818 425372.8 168
177.0658 2082896.1 826
184.0997 29573.3 11
185.0706 8627.3 3
185.1075 12498.2 4
186.0915 9815.4 3
186.1153 9965.3 3
187.0742 21250.5 8
188.0947 20467.9 8
191.0815 179586.7 71
197.0711 11840.9 4
198.0793 6675.1 2
199.123 32184.2 12
200.0819 17092.7 6
201.0896 27877.8 11
201.1386 8747.4 3
202.0975 531772.4 210
203.118 37946.8 15
204.1018 5770 2
205.0965 5292 2
212.0945 35661.1 14
214.0973 13872.3 5
215.0685 22932.4 9
219.1002 31279 12
220.108 15835.8 6
227.1178 42924.6 17
229.0845 14696.2 5
230.0924 293594.6 116
245.1289 5461.7 2
//
