ACCESSION: MSBNK-LCSB-LU028054
RECORD_TITLE: Imazamox; LC-ESI-QFT; MS2; CE: 60; 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 280
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 3430
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3429
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Imazamox
CH$NAME: 5-(methoxymethyl)-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: C₁₅H₁₉N₃O₄
CH$EXACT_MASS: 305.1376
CH$SMILES: COCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=O
CH$IUPAC: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)
CH$LINK: CAS 182636-13-1
CH$LINK: CHEBI 83742
CH$LINK: KEGG C18598
CH$LINK: PUBCHEM CID:86137
CH$LINK: INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77711

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 13.643 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 355.1122
MS$FOCUSED_ION: PRECURSOR_M/Z 304.1303
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3507170.411621
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$SPLASH: splash10-000i-0910000000-c8620e812877f058c477
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0457 C7H5N2- 1 117.0458 -0.86
  142.041 C8H4N3- 2 142.0411 -0.49
  156.0567 C9H6N3- 2 156.0567 -0.31
  185.0598 C10H7N3O- 2 185.0595 1.96
  186.0672 C10H8N3O- 3 186.0673 -0.33
  187.0751 C10H9N3O- 3 187.0751 -0.07
  198.067 C11H8N3O- 3 198.0673 -1.68
  204.0776 C10H10N3O2- 2 204.0779 -1.21
  214.0986 C12H12N3O- 3 214.0986 0.2
  216.0777 C11H10N3O2- 2 216.0779 -0.87
  217.0856 C11H11N3O2- 2 217.0857 -0.29
  230.0933 C12H12N3O2- 2 230.0935 -0.89
  245.1168 C13H15N3O2- 2 245.117 -0.79
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  117.0457 39873.5 36
  142.041 5110.1 4
  156.0567 2243 2
  185.0598 3821.5 3
  186.0672 1098628.6 999
  187.0751 7542.7 6
  198.067 3138.5 2
  204.0776 2373 2
  214.0986 17457.6 15
  216.0777 7047.5 6
  217.0856 154090.9 140
  230.0933 25490.5 23
  245.1168 3610.1 3
//