ACCESSION: MSBNK-LCSB-LU061606
RECORD_TITLE: Imazapic; 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 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 7071
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7067
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 17692622.125
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: splash10-03y1-5900000000-e14079d47d196aa0e32f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.05
52.0308 C4H4+ 1 52.0308 0.51
53.0022 C3HO+ 1 53.0022 0.66
53.0387 C4H5+ 1 53.0386 1.73
53.9974 C2NO+ 1 53.9974 0.15
55.0179 C3H3O+ 1 55.0178 1.36
56.0495 C3H6N+ 1 56.0495 0.37
58.0651 C3H8N+ 1 58.0651 -0.12
63.0229 C5H3+ 1 63.0229 -0.19
65.0386 C5H5+ 1 65.0386 -0.37
67.0416 C4H5N+ 1 67.0417 -0.43
67.0542 C5H7+ 1 67.0542 -0.36
67.9893 C3O2+ 1 67.9893 0.51
68.0493 C4H6N+ 1 68.0495 -2.83
69.0698 C5H9+ 1 69.0699 -0.44
70.0651 C4H8N+ 1 70.0651 -0.64
71.0729 C4H9N+ 1 71.073 -0.44
72.0444 C3H6NO+ 1 72.0444 -0.03
72.0808 C4H10N+ 1 72.0808 -0.14
74.0963 C4H12N+ 1 74.0964 -1.54
78.0087 C3N3+ 1 78.0087 -0.06
79.0415 C5H5N+ 1 79.0417 -1.33
79.0542 C6H7+ 1 79.0542 -0.69
80.0495 C5H6N+ 1 80.0495 -0.21
81.0334 C5H5O+ 1 81.0335 -0.72
82.0413 C5H6O+ 1 82.0413 -0.57
82.0651 C5H8N+ 1 82.0651 -0.27
84.0807 C5H10N+ 1 84.0808 -0.72
86.0964 C5H12N+ 1 86.0964 -0.02
90.0339 C6H4N+ 1 90.0338 0.37
91.0417 C6H5N+ 1 91.0417 0.22
92.0495 C6H6N+ 1 92.0495 0.07
93.0447 C5H5N2+ 1 93.0447 -0.05
93.0574 C6H7N+ 1 93.0573 0.58
94.0526 C5H6N2+ 1 94.0525 0.38
94.0651 C6H8N+ 1 94.0651 0.11
96.0444 C5H6NO+ 1 96.0444 -0.08
97.0651 C6H9O+ 1 97.0648 2.98
98.06 C5H8NO+ 1 98.06 -0.18
105.045 C6H5N2+ 1 105.0447 2.23
106.065 C7H8N+ 1 106.0651 -1.38
107.0366 C6H5NO+ 1 107.0366 0.1
107.0604 C6H7N2+ 1 107.0604 0.26
108.0444 C6H6NO+ 1 108.0444 0.06
109.0523 C6H7NO+ 1 109.0522 1.22
110.0601 C6H8NO+ 1 110.06 0.13
117.0447 C7H5N2+ 1 117.0447 0.04
118.0525 C7H6N2+ 1 118.0525 -0.38
118.0651 C8H8N+ 1 118.0651 -0.02
119.0604 C7H7N2+ 1 119.0604 0.3
120.0445 C7H6NO+ 1 120.0444 0.95
120.0681 C7H8N2+ 1 120.0682 -0.69
120.0804 C8H10N+ 1 120.0808 -3.44
121.0397 C6H5N2O+ 1 121.0396 0.3
121.076 C7H9N2+ 1 121.076 -0.08
122.0475 C6H6N2O+ 1 122.0475 0.09
122.0601 C7H8NO+ 1 122.06 0.88
124.0758 C7H10NO+ 1 124.0757 0.5
125.0472 C6H7NO2+ 1 125.0471 0.17
126.0549 C6H8NO2+ 1 126.055 -0.29
131.073 C9H9N+ 1 131.073 0.5
133.0761 C8H9N2+ 1 133.076 0.79
135.0553 C7H7N2O+ 1 135.0553 -0.13
138.055 C7H8NO2+ 1 138.055 0.3
143.0604 C9H7N2+ 1 143.0604 0.16
144.0558 C8H6N3+ 2 144.0556 0.94
144.081 C10H10N+ 1 144.0808 1.22
145.0397 C8H5N2O+ 1 145.0396 0.15
146.0475 C8H6N2O+ 1 146.0475 0.38
146.0836 C9H10N2+ 1 146.0838 -1.77
147.0553 C8H7N2O+ 1 147.0553 -0.23
149.071 C8H9N2O+ 1 149.0709 0.53
150.055 C8H8NO2+ 1 150.055 0.58
158.0713 C9H8N3+ 2 158.0713 0.05
158.0964 C11H12N+ 1 158.0964 -0.37
159.0791 C9H9N3+ 2 159.0791 0.07
160.0872 C9H10N3+ 2 160.0869 1.43
161.071 C9H9N2O+ 1 161.0709 0.15
162.0662 C8H8N3O+ 2 162.0662 0.09
163.0502 C8H7N2O2+ 1 163.0502 -0.23
168.0814 C12H10N+ 1 168.0808 3.73
170.0838 C11H10N2+ 1 170.0838 -0.3
171.0919 C11H11N2+ 1 171.0917 1.32
172.0995 C11H12N2+ 1 172.0995 -0.08
174.0785 C10H10N2O+ 1 174.0788 -1.32
177.0658 C9H9N2O2+ 1 177.0659 -0.08
185.1078 C12H13N2+ 1 185.1073 2.59
186.0662 C10H8N3O+ 2 186.0662 0.28
187.0736 C10H9N3O+ 2 187.074 -2.07
188.082 C10H10N3O+ 2 188.0818 0.64
189.102 C11H13N2O+ 1 189.1022 -1.05
190.0859 C11H12NO2+ 1 190.0863 -2.03
198.0788 C12H10N2O+ 1 198.0788 0.27
200.0816 C11H10N3O+ 2 200.0818 -1.04
205.0843 C10H11N3O2+ 2 205.0846 -1.29
213.1025 C13H13N2O+ 1 213.1022 1.2
216.0767 C11H10N3O2+ 2 216.0768 -0.09
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
52.0182 17380.2 10
52.0308 6189.3 3
53.0022 244634.2 143
53.0387 14357.6 8
53.9974 37115.7 21
55.0179 4909 2
56.0495 101318.3 59
58.0651 39107 23
63.0229 73483.3 43
65.0386 91674.6 53
67.0416 36874 21
67.0542 64761.1 38
67.9893 7579 4
68.0493 9957.3 5
69.0698 1616219.1 950
70.0651 143385.6 84
71.0729 355965.9 209
72.0444 10857.5 6
72.0808 4672.8 2
74.0963 6768.6 3
78.0087 4681.8 2
79.0415 15430.2 9
79.0542 21490 12
80.0495 44814.1 26
81.0334 44081.8 25
82.0413 5173.3 3
82.0651 18345.3 10
84.0807 3693.7 2
86.0964 981161.7 577
90.0339 567393.3 333
91.0417 52631.1 30
92.0495 151952.5 89
93.0447 8366.2 4
93.0574 38672.6 22
94.0526 159175.5 93
94.0651 51037.6 30
96.0444 40100.2 23
97.0651 3312 1
98.06 16596.9 9
105.045 10628 6
106.065 16382.2 9
107.0366 75463.5 44
107.0604 54113.1 31
108.0444 98552.8 57
109.0523 21609.4 12
110.0601 1651051.6 971
117.0447 461699.4 271
118.0525 96445.1 56
118.0651 100300.6 59
119.0604 510224.1 300
120.0445 10568.3 6
120.0681 3930.2 2
120.0804 4905.7 2
121.0397 47520.3 27
121.076 24634.7 14
122.0475 8126.2 4
122.0601 31030.9 18
124.0758 60988.7 35
125.0472 32059.7 18
126.0549 21271.8 12
131.073 19676 11
133.0761 28630.3 16
135.0553 1337496.9 786
138.055 200726.3 118
143.0604 31494.2 18
144.0558 7233.7 4
144.081 29627.5 17
145.0397 1698231.4 999
146.0475 10008.7 5
146.0836 4748.2 2
147.0553 306916.1 180
149.071 12970.5 7
150.055 11913.4 7
158.0713 5431.5 3
158.0964 7621.8 4
159.0791 4428.4 2
160.0872 20677 12
161.071 979337.4 576
162.0662 103322 60
163.0502 722542.2 425
168.0814 5290.7 3
170.0838 25271.5 14
171.0919 15745.4 9
172.0995 6060.1 3
174.0785 10385.6 6
177.0658 119528.7 70
185.1078 8057.8 4
186.0662 11627.4 6
187.0736 9722.8 5
188.082 87516.1 51
189.102 3456.1 2
190.0859 3527 2
198.0788 14587.8 8
200.0816 13961 8
205.0843 5365.5 3
213.1025 4299.9 2
216.0767 40354.9 23
//
