ACCESSION: MSBNK-LCSB-LU028055
RECORD_TITLE: Imazamox; 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 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 3423
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3422
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 13.643 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 3110607.563477
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$SPLASH: splash10-000i-0900000000-2acb21219b6c465dc93c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0302 C7H3N2- 1 115.0302 -0.15
  117.0459 C7H5N2- 1 117.0458 0.25
  142.0413 C8H4N3- 2 142.0411 1.34
  156.0568 C9H6N3- 2 156.0567 0.76
  184.0513 C10H6N3O- 3 184.0516 -1.61
  185.0598 C10H7N3O- 2 185.0595 2.04
  186.0673 C10H8N3O- 3 186.0673 0.08
  187.0752 C10H9N3O- 3 187.0751 0.26
  198.0673 C11H8N3O- 3 198.0673 0.01
  199.075 C11H9N3O- 3 199.0751 -0.35
  216.078 C11H10N3O2- 2 216.0779 0.83
  217.0857 C11H11N3O2- 2 217.0857 0.13
  230.0938 C12H12N3O2- 2 230.0935 1.17
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  115.0302 4278.7 5
  117.0459 249970 320
  142.0413 6524.4 8
  156.0568 3544.2 4
  184.0513 3148.2 4
  185.0598 2201.6 2
  186.0673 778513.6 999
  187.0752 2145.5 2
  198.0673 4418.5 5
  199.075 4984.8 6
  216.078 5570.6 7
  217.0857 8768.3 11
  230.0938 8850.8 11
//