ACCESSION: MSBNK-LCSB-LU061605
RECORD_TITLE: Imazapic; 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 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 7108
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7106
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 19659591
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: splash10-03y1-4900000000-b276a3cb1f7686dd036c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0183 C3H2N+ 1 52.0182 2.4
52.0309 C4H4+ 1 52.0308 2.71
53.0022 C3HO+ 1 53.0022 0.81
53.9975 C2NO+ 1 53.9974 0.43
56.0495 C3H6N+ 1 56.0495 0.23
58.0651 C3H8N+ 1 58.0651 -0.05
63.0229 C5H3+ 1 63.0229 -0.06
65.0387 C5H5+ 1 65.0386 1.27
67.0416 C4H5N+ 1 67.0417 -0.21
67.0542 C5H7+ 1 67.0542 -0.02
67.9893 C3O2+ 1 67.9893 0.4
68.0495 C4H6N+ 1 68.0495 0.2
69.0699 C5H9+ 1 69.0699 0.12
70.0651 C4H8N+ 1 70.0651 -0.1
71.073 C4H9N+ 1 71.073 0.21
71.0855 C5H11+ 1 71.0855 -0.37
72.0444 C3H6NO+ 1 72.0444 0.29
72.0808 C4H10N+ 1 72.0808 0.28
78.0087 C3N3+ 1 78.0087 -0.16
79.0416 C5H5N+ 1 79.0417 -0.27
79.0542 C6H7+ 1 79.0542 -0.3
80.0496 C5H6N+ 1 80.0495 1.41
81.0336 C5H5O+ 1 81.0335 1.35
82.0413 C5H6O+ 1 82.0413 0.27
82.0651 C5H8N+ 1 82.0651 -0.92
84.081 C5H10N+ 1 84.0808 2.55
86.0965 C5H12N+ 1 86.0964 0.42
90.0339 C6H4N+ 1 90.0338 0.62
91.0416 C6H5N+ 1 91.0417 -0.2
92.0495 C6H6N+ 1 92.0495 0.15
93.0447 C5H5N2+ 1 93.0447 0.04
93.0573 C6H7N+ 1 93.0573 -0.4
94.0526 C5H6N2+ 1 94.0525 0.71
94.0651 C6H8N+ 1 94.0651 -0.05
96.0445 C5H6NO+ 1 96.0444 0.64
97.0648 C6H9O+ 2 97.0648 0.38
98.0602 C5H8NO+ 1 98.06 1.53
105.0449 C6H5N2+ 1 105.0447 2.08
106.0653 C7H8N+ 1 106.0651 1.64
107.0366 C6H5NO+ 1 107.0366 0.74
107.0604 C6H7N2+ 1 107.0604 0.4
108.0444 C6H6NO+ 1 108.0444 -0.08
109.0523 C6H7NO+ 1 109.0522 1.15
110.0601 C6H8NO+ 1 110.06 0.62
117.0448 C7H5N2+ 1 117.0447 0.43
118.0526 C7H6N2+ 1 118.0525 0.39
118.0652 C8H8N+ 1 118.0651 0.44
119.0605 C7H7N2+ 1 119.0604 0.75
120.0442 C7H6NO+ 1 120.0444 -1.59
120.0682 C7H8N2+ 1 120.0682 -0.12
120.0808 C8H10N+ 1 120.0808 0.43
121.0397 C6H5N2O+ 1 121.0396 0.49
121.0761 C7H9N2+ 1 121.076 0.36
122.0474 C6H6N2O+ 1 122.0475 -0.66
122.0601 C7H8NO+ 1 122.06 0.56
124.0758 C7H10NO+ 1 124.0757 0.68
125.0473 C6H7NO2+ 1 125.0471 1.2
126.055 C6H8NO2+ 1 126.055 0.55
131.0728 C9H9N+ 1 131.073 -0.9
133.076 C8H9N2+ 1 133.076 0.1
135.0553 C7H7N2O+ 1 135.0553 0.43
138.0551 C7H8NO2+ 1 138.055 0.74
143.0604 C9H7N2+ 1 143.0604 0.48
144.0559 C8H6N3+ 2 144.0556 1.79
144.0809 C10H10N+ 1 144.0808 1.01
145.0397 C8H5N2O+ 1 145.0396 0.57
146.0475 C8H6N2O+ 1 146.0475 -0.04
146.0839 C9H10N2+ 1 146.0838 0.21
146.0967 C10H12N+ 1 146.0964 1.55
147.0553 C8H7N2O+ 1 147.0553 0.39
148.0394 C8H6NO2+ 1 148.0393 0.96
149.0712 C8H9N2O+ 1 149.0709 1.76
150.055 C8H8NO2+ 1 150.055 0.28
158.0713 C9H8N3+ 2 158.0713 0.25
158.0965 C11H12N+ 1 158.0964 0.4
159.0791 C9H9N3+ 2 159.0791 0.27
160.0871 C9H10N3+ 2 160.0869 1.33
161.0711 C9H9N2O+ 1 161.0709 0.81
162.0663 C8H8N3O+ 2 162.0662 0.56
163.0503 C8H7N2O2+ 1 163.0502 0.33
165.0663 C8H9N2O2+ 1 165.0659 2.68
168.0811 C12H10N+ 1 168.0808 2.1
170.084 C11H10N2+ 1 170.0838 0.87
170.0966 C12H12N+ 1 170.0964 0.85
171.0554 C10H7N2O+ 1 171.0553 0.84
171.0918 C11H11N2+ 1 171.0917 0.7
172.0762 C11H10NO+ 1 172.0757 2.79
172.0997 C11H12N2+ 1 172.0995 1.16
174.0787 C10H10N2O+ 1 174.0788 -0.62
177.0659 C9H9N2O2+ 1 177.0659 0.44
185.1072 C12H13N2+ 2 185.1073 -0.62
186.0666 C10H8N3O+ 2 186.0662 2.25
186.0914 C12H12NO+ 1 186.0913 0.42
187.0741 C10H9N3O+ 2 187.074 0.46
187.123 C12H15N2+ 2 187.123 -0.09
188.082 C10H10N3O+ 2 188.0818 0.89
189.1024 C11H13N2O+ 1 189.1022 0.81
190.0865 C11H12NO2+ 1 190.0863 1.5
190.0978 C10H12N3O+ 2 190.0975 1.81
191.081 C10H11N2O2+ 1 191.0815 -2.71
198.0791 C12H10N2O+ 1 198.0788 1.66
200.0825 C11H10N3O+ 2 200.0818 3.23
205.0846 C10H11N3O2+ 2 205.0846 0.2
206.0929 C10H12N3O2+ 2 206.0924 2.22
213.1024 C13H13N2O+ 1 213.1022 0.77
215.0693 C11H9N3O2+ 2 215.0689 1.51
216.0769 C11H10N3O2+ 2 216.0768 0.82
231.1128 C13H15N2O2+ 1 231.1128 -0.11
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
52.0183 3718.4 1
52.0309 5177.6 2
53.0022 187440.5 76
53.9975 37708.6 15
56.0495 46418.5 18
58.0651 49744.3 20
63.0229 11169.6 4
65.0387 16118.4 6
67.0416 20972.3 8
67.0542 68693.9 28
67.9893 7318.4 2
68.0495 4190.1 1
69.0699 2450028.8 999
70.0651 79484.9 32
71.073 199590.7 81
71.0855 13523.7 5
72.0444 24005.2 9
72.0808 3564.1 1
78.0087 6715.5 2
79.0416 12870.3 5
79.0542 5031.2 2
80.0496 18575.8 7
81.0336 9330.4 3
82.0413 5823.3 2
82.0651 11887 4
84.081 8822.9 3
86.0965 1961174.6 799
90.0339 123318.2 50
91.0416 9201 3
92.0495 52179.3 21
93.0447 5475 2
93.0573 19926.3 8
94.0526 116177.1 47
94.0651 33609 13
96.0445 18861.1 7
97.0648 23234.1 9
98.0602 21152.8 8
105.0449 3775 1
106.0653 10332.7 4
107.0366 62353.3 25
107.0604 24061.5 9
108.0444 30845.2 12
109.0523 19148 7
110.0601 658134.1 268
117.0448 153196.7 62
118.0526 77110.4 31
118.0652 45926.7 18
119.0605 473037 192
120.0442 4908.6 2
120.0682 9039.6 3
120.0808 6543.3 2
121.0397 45643.1 18
121.0761 32558.7 13
122.0474 6671.3 2
122.0601 27884.8 11
124.0758 64329.4 26
125.0473 15061.9 6
126.055 9214.4 3
131.0728 19216.9 7
133.076 15287.5 6
135.0553 695807.9 283
138.0551 223398.1 91
143.0604 5490.2 2
144.0559 3913.9 1
144.0809 23511.6 9
145.0397 2325573.8 948
146.0475 21337.6 8
146.0839 6697 2
146.0967 11255.8 4
147.0553 476396.7 194
148.0394 5767.6 2
149.0712 8577.7 3
150.055 34316.3 13
158.0713 6134.6 2
158.0965 13001.2 5
159.0791 10227 4
160.0871 19993.2 8
161.0711 1636654 667
162.0663 366580.1 149
163.0503 2067028.8 842
165.0663 4092.3 1
168.0811 6062.7 2
170.084 35727.8 14
170.0966 8123.8 3
171.0554 6207.4 2
171.0918 16819.6 6
172.0762 5892 2
172.0997 13815.4 5
174.0787 18254.4 7
177.0659 146671.6 59
185.1072 34970.3 14
186.0666 13460.9 5
186.0914 4421.7 1
187.0741 41298.3 16
187.123 9888 4
188.082 567210.9 231
189.1024 39044.2 15
190.0865 5638.3 2
190.0978 5454.6 2
191.081 5529.6 2
198.0791 33833 13
200.0825 10230.7 4
205.0846 34184.7 13
206.0929 12524.4 5
213.1024 55585.5 22
215.0693 15534.9 6
216.0769 331959.8 135
231.1128 17760.7 7
//
