ACCESSION: MSBNK-LCSB-LU061602
RECORD_TITLE: Imazapic; LC-ESI-QFT; MS2; CE: 30; 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 7141
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7139
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 20418200.25
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: splash10-0059-0090000000-393bc7d39da3f7fab531
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.12
69.0698 C5H9+ 1 69.0699 -1.21
71.0855 C5H11+ 1 71.0855 -0.8
86.0964 C5H12N+ 1 86.0964 -0.64
97.0647 C6H9O+ 2 97.0648 -0.48
114.0913 C6H12NO+ 1 114.0913 -0.47
119.0602 C7H7N2+ 1 119.0604 -1.43
161.0707 C9H9N2O+ 1 161.0709 -1.27
162.0661 C8H8N3O+ 2 162.0662 -0.48
163.0501 C8H7N2O2+ 1 163.0502 -0.79
180.0768 C8H10N3O2+ 2 180.0768 0.16
187.1229 C12H15N2+ 2 187.123 -0.33
188.0815 C10H10N3O+ 2 188.0818 -1.87
189.1024 C11H13N2O+ 1 189.1022 0.89
190.0864 C11H12NO2+ 1 190.0863 0.62
190.0974 C10H12N3O+ 2 190.0975 -0.44
204.1497 C12H18N3+ 1 204.1495 0.84
205.0852 C10H11N3O2+ 2 205.0846 3.1
213.1023 C13H13N2O+ 1 213.1022 0.2
216.0767 C11H10N3O2+ 2 216.0768 -0.31
230.1289 C13H16N3O+ 1 230.1288 0.3
231.1128 C13H15N2O2+ 1 231.1128 -0.11
232.1442 C13H18N3O+ 1 232.1444 -0.97
233.0793 C11H11N3O3+ 1 233.0795 -0.8
234.0872 C11H12N3O3+ 1 234.0873 -0.58
248.1393 C13H18N3O2+ 1 248.1394 -0.2
258.1236 C14H16N3O2+ 1 258.1237 -0.29
276.1341 C14H18N3O3+ 1 276.1343 -0.46
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
58.0651 43969.3 4
69.0698 141295.3 14
71.0855 11680.9 1
86.0964 662480.1 66
97.0647 55473.1 5
114.0913 54454.1 5
119.0602 43452.5 4
161.0707 23467.9 2
162.0661 108705.6 10
163.0501 318295.1 31
180.0768 30315.7 3
187.1229 427639.2 42
188.0815 24138 2
189.1024 29816.3 2
190.0864 10319.8 1
190.0974 39532.8 3
204.1497 50959.5 5
205.0852 20555.1 2
213.1023 89648.1 8
216.0767 595151.8 59
230.1289 548442.2 54
231.1128 2778928.2 277
232.1442 26394.9 2
233.0793 62042.6 6
234.0872 2311717.5 231
248.1393 1662707.9 166
258.1236 221061.9 22
276.1341 9993523 999
//
