ACCESSION: MSBNK-LCSB-LU061603
RECORD_TITLE: Imazapic; LC-ESI-QFT; MS2; CE: 45; 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 7134
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7132
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 21767425.53125
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: splash10-02ar-4590000000-cc4ca5d42cb86244d887
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.02
53.0387 C4H5+ 1 53.0386 2.81
56.0494 C3H6N+ 1 56.0495 -0.79
58.0651 C3H8N+ 1 58.0651 -0.18
67.0542 C5H7+ 1 67.0542 -1.04
69.0698 C5H9+ 1 69.0699 -0.77
70.0651 C4H8N+ 1 70.0651 -0.1
71.0728 C4H9N+ 1 71.073 -2.15
71.0855 C5H11+ 1 71.0855 -0.47
72.0443 C3H6NO+ 1 72.0444 -0.66
72.0806 C4H10N+ 1 72.0808 -2.68
74.0964 C4H12N+ 1 74.0964 -0.2
84.0807 C5H10N+ 1 84.0808 -0.54
86.0964 C5H12N+ 1 86.0964 -0.38
92.0496 C6H6N+ 1 92.0495 0.98
94.0654 C6H8N+ 1 94.0651 3.35
97.0648 C6H9O+ 2 97.0648 0.15
114.0914 C6H12NO+ 1 114.0913 0.47
118.0528 C7H6N2+ 1 118.0525 1.82
119.0604 C7H7N2+ 1 119.0604 -0.02
124.0757 C7H10NO+ 1 124.0757 -0.12
145.0396 C8H5N2O+ 1 145.0396 -0.16
146.0481 C8H6N2O+ 1 146.0475 4.24
146.0965 C10H12N+ 1 146.0964 0.61
147.0554 C8H7N2O+ 1 147.0553 0.6
147.0918 C9H11N2+ 1 147.0917 1.17
148.0396 C8H6NO2+ 1 148.0393 1.69
150.055 C8H8NO2+ 1 150.055 0.18
161.071 C9H9N2O+ 1 161.0709 0.24
162.0662 C8H8N3O+ 2 162.0662 0
163.0501 C8H7N2O2+ 1 163.0502 -0.51
165.0662 C8H9N2O2+ 1 165.0659 2.12
170.0966 C12H12N+ 1 170.0964 0.85
175.0502 C9H7N2O2+ 1 175.0502 -0.03
177.0658 C9H9N2O2+ 1 177.0659 -0.42
180.0767 C8H10N3O2+ 2 180.0768 -0.44
185.1073 C12H13N2+ 2 185.1073 0.12
187.0741 C10H9N3O+ 2 187.074 0.54
187.123 C12H15N2+ 2 187.123 -0.09
188.0818 C10H10N3O+ 2 188.0818 -0.25
189.1022 C11H13N2O+ 1 189.1022 -0.4
190.0863 C11H12NO2+ 1 190.0863 -0.03
190.0974 C10H12N3O+ 2 190.0975 -0.44
191.0812 C10H11N2O2+ 1 191.0815 -1.51
198.0784 C12H10N2O+ 1 198.0788 -1.65
204.1496 C12H18N3+ 1 204.1495 0.47
205.0846 C10H11N3O2+ 2 205.0846 0.05
206.0921 C10H12N3O2+ 2 206.0924 -1.4
213.1022 C13H13N2O+ 1 213.1022 -0.16
215.0689 C11H9N3O2+ 2 215.0689 -0.33
216.0767 C11H10N3O2+ 2 216.0768 -0.16
220.1082 C11H14N3O2+ 2 220.1081 0.64
230.1289 C13H16N3O+ 1 230.1288 0.3
231.1128 C13H15N2O2+ 1 231.1128 -0.11
233.0794 C11H11N3O3+ 1 233.0795 -0.28
234.0872 C11H12N3O3+ 1 234.0873 -0.38
248.1393 C13H18N3O2+ 1 248.1394 -0.27
258.1238 C14H16N3O2+ 1 258.1237 0.3
276.1342 C14H18N3O3+ 1 276.1343 -0.24
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
53.0022 20582.1 6
53.0387 3968.4 1
56.0494 3917.9 1
58.0651 91152.8 26
67.0542 19398.1 5
69.0698 2045701.9 597
70.0651 16965.9 4
71.0728 12576.5 3
71.0855 47176.2 13
72.0443 5410.2 1
72.0806 5473.7 1
74.0964 5397.5 1
84.0807 13940.8 4
86.0964 2649043 773
92.0496 7504.2 2
94.0654 4536.7 1
97.0648 146415.4 42
114.0914 33565.9 9
118.0528 7526.3 2
119.0604 254017.3 74
124.0757 19941.7 5
145.0396 150229.8 43
146.0481 6281.1 1
146.0965 24132.5 7
147.0554 21778.3 6
147.0918 20303.6 5
148.0396 5167.9 1
150.055 13059.4 3
161.071 273374.8 79
162.0662 708275.1 206
163.0501 3066715.8 895
165.0662 10152.7 2
170.0966 12968.7 3
175.0502 12100.5 3
177.0658 6740.9 1
180.0767 34853.1 10
185.1073 21259.6 6
187.0741 31355.2 9
187.123 506499.8 147
188.0818 673032.1 196
189.1022 158351.5 46
190.0863 39968.3 11
190.0974 72532.8 21
191.0812 37977.4 11
198.0784 8467.6 2
204.1496 13257.9 3
205.0846 85289.8 24
206.0921 11631.3 3
213.1022 653905.1 191
215.0689 68950 20
216.0767 2617360.2 764
220.1082 5893.4 1
230.1289 508873.1 148
231.1128 3420020.5 999
233.0794 119449.9 34
234.0872 1402599.4 409
248.1393 462420.7 135
258.1238 52782.3 15
276.1342 801531.8 234
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