ACCESSION: MSBNK-LCSB-LU027404
RECORD_TITLE: Imazethapyr; LC-ESI-QFT; MS2; CE: 60; 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 7695
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7693
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 21792825.25
MS$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$SPLASH: splash10-00or-6940000000-3233e439ab0cd0c9c52b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.33
53.9975 C2NO+ 1 53.9974 0.52
56.0495 C3H6N+ 1 56.0495 0.45
58.0651 C3H8N+ 1 58.0651 -0.52
66.0463 C5H6+ 1 66.0464 -1.98
67.0541 C5H7+ 1 67.0542 -1.44
67.9893 C3O2+ 1 67.9893 0.11
69.0698 C5H9+ 1 69.0699 -0.84
70.065 C4H8N+ 1 70.0651 -1.26
71.0729 C4H9N+ 1 71.073 -0.41
71.0855 C5H11+ 1 71.0855 -0.55
72.0443 C3H6NO+ 1 72.0444 -1.91
72.0807 C4H10N+ 1 72.0808 -0.54
80.0493 C5H6N+ 1 80.0495 -1.97
81.0333 C5H5O+ 2 81.0335 -2.12
84.0807 C5H10N+ 1 84.0808 -1.3
86.0964 C5H12N+ 1 86.0964 -0.41
93.0574 C6H7N+ 1 93.0573 1.22
93.0699 C7H9+ 1 93.0699 0.37
94.0652 C6H8N+ 1 94.0651 0.98
95.0491 C6H7O+ 2 95.0491 -0.62
96.0443 C5H6NO+ 1 96.0444 -1.03
97.0648 C6H9O+ 2 97.0648 -0.16
104.0494 C7H6N+ 1 104.0495 -1.07
105.045 C6H5N2+ 1 105.0447 2.34
106.0652 C7H8N+ 1 106.0651 1.04
107.073 C7H9N+ 1 107.073 0.07
108.0807 C7H10N+ 1 108.0808 -0.24
114.0916 C6H12NO+ 1 114.0913 1.86
118.0526 C7H6N2+ 1 118.0525 0.84
120.0807 C8H10N+ 1 120.0808 -0.34
121.0396 C6H5N2O+ 1 121.0396 -0.71
121.0523 C7H7NO+ 1 121.0522 1.03
121.0759 C7H9N2+ 1 121.076 -0.97
122.06 C7H8NO+ 1 122.06 -0.63
124.0757 C7H10NO+ 1 124.0757 0.05
131.0602 C8H7N2+ 1 131.0604 -1.58
132.0682 C8H8N2+ 1 132.0682 -0.04
133.076 C8H9N2+ 1 133.076 -0.25
134.0838 C8H10N2+ 1 134.0838 -0.11
135.0915 C8H11N2+ 1 135.0917 -1.22
136.0758 C8H10NO+ 1 136.0757 0.54
138.0912 C8H12NO+ 1 138.0913 -0.97
139.0627 C7H9NO2+ 1 139.0628 -0.45
145.0883 C10H11N+ 1 145.0886 -1.93
149.0347 C7H5N2O2+ 1 149.0346 0.99
149.0709 C8H9N2O+ 1 149.0709 -0.09
152.0706 C8H10NO2+ 1 152.0706 0.21
158.0966 C11H12N+ 1 158.0964 1.25
159.0553 C9H7N2O+ 1 159.0553 -0.11
160.063 C9H8N2O+ 1 160.0631 -0.56
160.1122 C11H14N+ 1 160.1121 1.08
161.0709 C9H9N2O+ 1 161.0709 -0.35
161.107 C10H13N2+ 2 161.1073 -2.02
162.0422 C8H6N2O2+ 1 162.0424 -1.13
162.055 C9H8NO2+ 1 162.055 0.27
163.0502 C8H7N2O2+ 1 163.0502 0.12
163.0867 C9H11N2O+ 1 163.0866 0.53
164.0706 C9H10NO2+ 1 164.0706 0.02
170.0837 C11H10N2+ 2 170.0838 -0.96
171.0916 C11H11N2+ 1 171.0917 -0.22
174.103 C10H12N3+ 2 174.1026 2.22
175.0866 C10H11N2O+ 1 175.0866 0.34
176.0819 C9H10N3O+ 2 176.0818 0.11
177.0658 C9H9N2O2+ 1 177.0659 -0.44
179.0814 C9H11N2O2+ 1 179.0815 -0.66
184.0995 C12H12N2+ 2 184.0995 -0.24
184.1123 C13H14N+ 1 184.1121 1.08
185.0709 C11H9N2O+ 1 185.0709 -0.33
185.1065 C12H13N2+ 2 185.1073 -4.5
186.0914 C12H12NO+ 1 186.0913 0.49
186.115 C12H14N2+ 2 186.1151 -0.93
187.0739 C10H9N3O+ 2 187.074 -0.44
188.0941 C11H12N2O+ 1 188.0944 -1.73
189.0661 C10H9N2O2+ 1 189.0659 1.17
191.0814 C10H11N2O2+ 1 191.0815 -0.47
194.0927 C9H12N3O2+ 2 194.0924 1.51
198.079 C12H10N2O+ 1 198.0788 1.21
199.1229 C13H15N2+ 2 199.123 -0.5
200.0818 C11H10N3O+ 2 200.0818 -0.04
201.0896 C11H11N3O+ 2 201.0897 -0.31
201.1386 C13H17N2+ 2 201.1386 -0.14
202.0975 C11H12N3O+ 2 202.0975 -0.14
203.1178 C12H15N2O+ 1 203.1179 -0.42
204.1019 C12H14NO2+ 1 204.1019 0.01
204.1132 C11H14N3O+ 2 204.1131 0.22
205.0971 C11H13N2O2+ 1 205.0972 -0.25
212.0947 C13H12N2O+ 1 212.0944 1.18
215.0693 C11H9N3O2+ 2 215.0689 1.5
219.1002 C11H13N3O2+ 2 219.1002 -0.1
220.1083 C11H14N3O2+ 2 220.1081 1.1
227.1178 C14H15N2O+ 1 227.1179 -0.24
229.0845 C12H11N3O2+ 2 229.0846 -0.14
230.0923 C12H12N3O2+ 2 230.0924 -0.25
244.1443 C14H18N3O+ 1 244.1444 -0.46
245.1284 C14H17N2O2+ 1 245.1285 -0.35
247.0943 C12H13N3O3+ 1 247.0951 -3.35
248.1028 C12H14N3O3+ 1 248.103 -0.54
260.1028 C13H14N3O3+ 1 260.103 -0.81
262.1545 C14H20N3O2+ 1 262.155 -1.96
290.1494 C15H20N3O3+ 1 290.1499 -1.93
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
53.0022 134291.9 33
53.9975 20588.9 5
56.0495 19691 4
58.0651 87545.3 21
66.0463 5484.8 1
67.0541 62036.2 15
67.9893 6159.5 1
69.0698 3320804 823
70.065 46421 11
71.0729 83760.1 20
71.0855 50918.2 12
72.0443 21584.9 5
72.0807 5864.2 1
80.0493 4445.6 1
81.0333 4093 1
84.0807 15741.7 3
86.0964 3150259.5 781
93.0574 9681.9 2
93.0699 16153.9 4
94.0652 8013 1
95.0491 8923.3 2
96.0443 11225.4 2
97.0648 82756.6 20
104.0494 38337.4 9
105.045 10348.7 2
106.0652 14231.4 3
107.073 5252.2 1
108.0807 9034.2 2
114.0916 7026 1
118.0526 11063.8 2
120.0807 6417 1
121.0396 66195.2 16
121.0523 7543.3 1
121.0759 5942.9 1
122.06 7764.1 1
124.0757 119218.9 29
131.0602 7322.9 1
132.0682 40435.7 10
133.076 439312.9 108
134.0838 9575 2
135.0915 24620.2 6
136.0758 13525.8 3
138.0912 56802.4 14
139.0627 9590.6 2
145.0883 7962.9 1
149.0347 33126.4 8
149.0709 142416.9 35
152.0706 74883.9 18
158.0966 14776.6 3
159.0553 1185574 294
160.063 36998.7 9
160.1122 28703.6 7
161.0709 256504.2 63
161.107 24882.1 6
162.0422 8736.1 2
162.055 5780.5 1
163.0502 4395.3 1
163.0867 5958.9 1
164.0706 53102.6 13
170.0837 5642.6 1
171.0916 5512.4 1
174.103 10365.8 2
175.0866 1315380.1 326
176.0819 961458.8 238
177.0658 4026387 999
179.0814 8819.6 2
184.0995 10997.5 2
184.1123 7850.6 1
185.0709 6582.4 1
185.1065 7155.1 1
186.0914 9723.3 2
186.115 21307.5 5
187.0739 4588.6 1
188.0941 10233.4 2
189.0661 10143.2 2
191.0814 97296 24
194.0927 7201.9 1
198.079 5841 1
199.1229 41667.7 10
200.0818 19257 4
201.0896 92942.4 23
201.1386 108389.6 26
202.0975 1488164 369
203.1178 148564.1 36
204.1019 33109.3 8
204.1132 36229.6 8
205.0971 29799.5 7
212.0947 41309 10
215.0693 10129.4 2
219.1002 93936.5 23
220.1083 34647.1 8
227.1178 309184.8 76
229.0845 91551.5 22
230.0923 1459878.8 362
244.1443 58655.8 14
245.1284 285144.2 70
247.0943 24199.6 6
248.1028 103108.7 25
260.1028 6014 1
262.1545 11218.9 2
290.1494 9592.6 2
//
