ACCESSION: MSBNK-LCSB-LU061604
RECORD_TITLE: Imazapic; 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 616
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7114
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7111
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Imazapic
CH$NAME: 5-methyl-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: C14H17N3O3
CH$EXACT_MASS: 275.1270
CH$SMILES: CC(C)C1(C)NC(=NC1=O)C1=NC=C(C)C=C1C(O)=O
CH$IUPAC: InChI=1S/C14H17N3O3/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10/h5-7H,1-4H3,(H,18,19)(H,16,17,20)
CH$LINK: CAS
81334-60-3
CH$LINK: CHEBI
147378
CH$LINK: PUBCHEM
CID:91770
CH$LINK: INCHIKEY
PVSGXWMWNRGTKE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82867
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 13.617 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 276.1343
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21404903.75
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: splash10-03y0-6920000000-472ad6f38c1d0b50a4b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.23
53.0386 C4H5+ 1 53.0386 0.94
53.9975 C2NO+ 1 53.9974 0.86
55.0179 C3H3O+ 1 55.0178 1.5
56.0495 C3H6N+ 1 56.0495 -0.45
58.0651 C3H8N+ 1 58.0651 0.28
67.0416 C4H5N+ 1 67.0417 -0.21
67.0542 C5H7+ 1 67.0542 -0.7
67.9893 C3O2+ 1 67.9893 0.74
68.0495 C4H6N+ 1 68.0495 -0.25
69.0698 C5H9+ 1 69.0699 -0.55
70.0651 C4H8N+ 1 70.0651 0.12
71.0729 C4H9N+ 1 71.073 -0.54
71.0854 C5H11+ 1 71.0855 -1.12
72.0444 C3H6NO+ 1 72.0444 -0.03
72.0807 C4H10N+ 1 72.0808 -0.99
79.0416 C5H5N+ 1 79.0417 -0.17
84.0807 C5H10N+ 1 84.0808 -1.17
86.0964 C5H12N+ 1 86.0964 -0.11
90.0338 C6H4N+ 1 90.0338 -0.31
92.0495 C6H6N+ 1 92.0495 0.4
94.0525 C5H6N2+ 1 94.0525 -0.02
94.0651 C6H8N+ 1 94.0651 -0.22
96.0444 C5H6NO+ 1 96.0444 0
97.0647 C6H9O+ 2 97.0648 -0.56
98.06 C5H8NO+ 1 98.06 -0.34
107.0366 C6H5NO+ 1 107.0366 0.17
108.0442 C6H6NO+ 1 108.0444 -2.05
110.06 C6H8NO+ 1 110.06 -0.21
114.0913 C6H12NO+ 1 114.0913 -0.73
117.0449 C7H5N2+ 1 117.0447 1.28
118.0526 C7H6N2+ 1 118.0525 0.07
119.0604 C7H7N2+ 1 119.0604 0.3
120.0682 C7H8N2+ 1 120.0682 0.2
121.0397 C6H5N2O+ 1 121.0396 0.68
121.076 C7H9N2+ 1 121.076 -0.4
122.06 C7H8NO+ 1 122.06 0.06
124.0758 C7H10NO+ 1 124.0757 1.11
131.0727 C9H9N+ 1 131.073 -2.18
135.0553 C7H7N2O+ 1 135.0553 0.43
138.055 C7H8NO2+ 1 138.055 0.19
144.0808 C10H10N+ 1 144.0808 0.16
145.0397 C8H5N2O+ 1 145.0396 0.15
146.0476 C8H6N2O+ 1 146.0475 1
146.0964 C10H12N+ 1 146.0964 -0.43
147.0553 C8H7N2O+ 1 147.0553 -0.12
147.0916 C9H11N2+ 1 147.0917 -0.39
148.0393 C8H6NO2+ 1 148.0393 -0.07
150.0551 C8H8NO2+ 1 150.055 0.89
158.0966 C11H12N+ 1 158.0964 0.98
159.0794 C9H9N3+ 2 159.0791 1.8
160.0869 C9H10N3+ 2 160.0869 -0.19
161.071 C9H9N2O+ 1 161.0709 0.53
162.0662 C8H8N3O+ 2 162.0662 0.37
163.0502 C8H7N2O2+ 1 163.0502 -0.23
165.0668 C8H9N2O2+ 1 165.0659 5.54
168.0809 C12H10N+ 1 168.0808 1.01
170.0838 C11H10N2+ 1 170.0838 -0.48
170.0968 C12H12N+ 1 170.0964 2.29
171.055 C10H7N2O+ 1 171.0553 -1.48
171.0917 C11H11N2+ 1 171.0917 -0.01
172.0757 C11H10NO+ 1 172.0757 0.13
172.0992 C11H12N2+ 2 172.0995 -1.86
174.0786 C10H10N2O+ 1 174.0788 -0.79
175.0503 C9H7N2O2+ 1 175.0502 0.41
177.0658 C9H9N2O2+ 1 177.0659 -0.34
180.0767 C8H10N3O2+ 2 180.0768 -0.52
185.1074 C12H13N2+ 2 185.1073 0.45
186.0663 C10H8N3O+ 2 186.0662 0.45
186.0917 C12H12NO+ 1 186.0913 1.89
187.0741 C10H9N3O+ 2 187.074 0.38
187.123 C12H15N2+ 2 187.123 0.16
188.0819 C10H10N3O+ 2 188.0818 0.16
189.1023 C11H13N2O+ 1 189.1022 0.32
190.0862 C11H12NO2+ 1 190.0863 -0.27
190.0974 C10H12N3O+ 2 190.0975 -0.44
191.0816 C10H11N2O2+ 1 191.0815 0.33
195.0919 C13H11N2+ 2 195.0917 1.1
198.0788 C12H10N2O+ 1 198.0788 0.04
205.0846 C10H11N3O2+ 2 205.0846 0.05
206.0925 C10H12N3O2+ 2 206.0924 0.37
213.1023 C13H13N2O+ 1 213.1022 0.13
215.0687 C11H9N3O2+ 2 215.0689 -0.83
216.0768 C11H10N3O2+ 2 216.0768 0.12
220.1086 C11H14N3O2+ 2 220.1081 2.37
230.1287 C13H16N3O+ 1 230.1288 -0.23
231.1128 C13H15N2O2+ 1 231.1128 0.08
233.0795 C11H11N3O3+ 1 233.0795 0.05
234.0873 C11H12N3O3+ 1 234.0873 0.01
246.0874 C12H12N3O3+ 1 246.0873 0.34
248.1394 C13H18N3O2+ 1 248.1394 0.35
276.1341 C14H18N3O3+ 1 276.1343 -0.68
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
53.0022 106300.5 30
53.0386 7350.3 2
53.9975 20618.9 5
55.0179 4182.4 1
56.0495 17990.3 5
58.0651 61746.8 17
67.0416 5670.9 1
67.0542 51318.5 14
67.9893 6188.9 1
68.0495 3844.7 1
69.0698 2978520.5 862
70.0651 41709.8 12
71.0729 73113.5 21
71.0854 27495.7 7
72.0444 18345.6 5
72.0807 5865.3 1
79.0416 4150.1 1
84.0807 4965.7 1
86.0964 2729504 790
90.0338 10287.5 2
92.0495 14689.4 4
94.0525 37158 10
94.0651 12851 3
96.0444 4423 1
97.0647 57467.8 16
98.06 5914.5 1
107.0366 12106.5 3
108.0442 7183.5 2
110.06 99371.3 28
114.0913 6140.3 1
117.0449 16426.8 4
118.0526 34166.9 9
119.0604 334354.1 96
120.0682 7615.6 2
121.0397 18060.7 5
121.076 27068.2 7
122.06 11489.5 3
124.0758 57177 16
131.0727 5677.2 1
135.0553 98836.8 28
138.055 66481.3 19
144.0808 11689.6 3
145.0397 1038193.6 300
146.0476 26008.4 7
146.0964 24924.6 7
147.0553 222247.4 64
147.0916 14844.9 4
148.0393 5387.2 1
150.0551 38154.2 11
158.0966 4574.5 1
159.0794 3772.5 1
160.0869 4485.6 1
161.071 1103847.1 319
162.0662 676906.2 196
163.0502 3448369.5 999
165.0668 8018.1 2
168.0809 5865.9 1
170.0838 14777.1 4
170.0968 19332.2 5
171.055 5402.3 1
171.0917 6775.7 1
172.0757 7390.5 2
172.0992 19675.6 5
174.0786 9600.4 2
175.0503 5097.3 1
177.0658 69490.7 20
180.0767 5103.8 1
185.1074 47563 13
186.0663 11964.5 3
186.0917 7246.1 2
187.0741 72448.4 20
187.123 91546.5 26
188.0819 1299895.4 376
189.1023 110647.5 32
190.0862 21386.8 6
190.0974 26565.5 7
191.0816 29471.1 8
195.0919 5222.9 1
198.0788 30847.4 8
205.0846 75922.3 21
206.0925 30058.1 8
213.1023 319024.3 92
215.0687 81170.5 23
216.0768 1401687.4 406
220.1086 5042.7 1
230.1287 40944.5 11
231.1128 344372.2 99
233.0795 30956.7 8
234.0873 111242.9 32
246.0874 8025.7 2
248.1394 15800.2 4
276.1341 9142.5 2
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