ACCESSION: MSBNK-LCSB-LU027455
RECORD_TITLE: Imazethapyr; 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 274
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3755
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3754
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Imazethapyr
CH$NAME: 5-ethyl-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: C₁₅H₁₉N₃O₃
CH$EXACT_MASS: 289.1426
CH$SMILES: CCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=O
CH$IUPAC: InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)
CH$LINK: CAS 81335-77-5
CH$LINK: CHEBI 82022
CH$LINK: KEGG C18865
CH$LINK: PUBCHEM CID:54740
CH$LINK: INCHIKEY XVOKUMIPKHGGTN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 49447

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 14.748 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 288.1354
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4373609.098633
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$SPLASH: splash10-0f79-0960000000-aef013ca2b1bc48ae784
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0459 C7H5N2- 1 117.0458 0.51
  131.0619 C8H7N2- 1 131.0615 3.51
  161.0722 C9H9N2O- 1 161.072 0.95
  186.0673 C10H8N3O- 2 186.0673 0.33
  199.0749 C11H9N3O- 2 199.0751 -0.81
  200.0831 C11H10N3O- 2 200.0829 0.58
  201.0908 C11H11N3O- 2 201.0908 0.44
  214.0988 C12H12N3O- 2 214.0986 0.77
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  117.0459 82632.5 175
  131.0619 1898.9 4
  161.0722 5482.9 11
  186.0673 469322.3 999
  199.0749 4284.9 9
  200.0831 188609.5 401
  201.0908 164245.1 349
  214.0988 57704.3 122
//