ACCESSION: MSBNK-LCSB-LU028001
RECORD_TITLE: Imazamox; LC-ESI-QFT; MS2; CE: 15; 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 7128
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7126
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 13.539 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 306.1448
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15270524.59375
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$SPLASH: splash10-0a4i-0009000000-333c8a3c7c607512f561
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.0963 C5H12N+ 1 86.0964 -1.39
  217.1336 C13H17N2O+ 2 217.1335 0.29
  260.1382 C14H18N3O2+ 1 260.1394 -4.48
  261.1233 C14H17N2O3+ 1 261.1234 -0.16
  264.098 C12H14N3O4+ 1 264.0979 0.35
  278.1497 C14H20N3O3+ 1 278.1499 -0.89
  288.134 C15H18N3O3+ 1 288.1343 -0.91
  306.1446 C15H20N3O4+ 1 306.1448 -0.67
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  86.0963 15803.3 1
  217.1336 16769.6 1
  260.1382 17904.2 1
  261.1233 54044.3 3
  264.098 127752.4 8
  278.1497 126431.3 8
  288.134 36033.9 2
  306.1446 15346474 999
//