ACCESSION: MSBNK-LCSB-LU028002
RECORD_TITLE: Imazamox; 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 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 7113
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7111
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 13.539 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 13347731.875
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$SPLASH: splash10-0bt9-1098000000-7e337b3346283b4d188b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.32
  69.0698 C5H9+ 1 69.0699 -0.84
  71.0855 C5H11+ 1 71.0855 -0.77
  86.0964 C5H12N+ 1 86.0964 -0.23
  97.0648 C6H9O+ 2 97.0648 0.16
  114.0914 C6H12NO+ 1 114.0913 0.26
  149.0709 C8H9N2O+ 1 149.0709 -0.4
  163.0502 C8H7N2O2+ 1 163.0502 0.12
  175.0501 C9H7N2O2+ 1 175.0502 -0.48
  191.0816 C10H11N2O2+ 1 191.0815 0.57
  192.0767 C9H10N3O2+ 2 192.0768 -0.19
  193.0608 C9H9N2O3+ 2 193.0608 0.26
  210.0876 C9H12N3O3+ 2 210.0873 1.24
  217.1335 C13H17N2O+ 2 217.1335 -0.06
  218.0926 C11H12N3O2+ 2 218.0924 1.06
  219.1128 C12H15N2O2+ 1 219.1128 0.03
  220.0965 C12H14NO3+ 2 220.0968 -1.45
  220.108 C11H14N3O2+ 2 220.1081 -0.14
  221.0921 C11H13N2O3+ 2 221.0921 0.18
  234.16 C13H20N3O+ 1 234.1601 -0.38
  235.0948 C11H13N3O3+ 2 235.0951 -1.45
  243.1129 C14H15N2O2+ 1 243.1128 0.29
  246.0873 C12H12N3O3+ 2 246.0873 0.09
  260.1394 C14H18N3O2+ 1 260.1394 0.21
  261.1234 C14H17N2O3+ 1 261.1234 -0.04
  262.1549 C14H20N3O2+ 1 262.155 -0.56
  263.0897 C12H13N3O4+ 1 263.0901 -1.35
  264.0978 C12H14N3O4+ 1 264.0979 -0.34
  278.1499 C14H20N3O3+ 1 278.1499 -0.12
  288.1343 C15H18N3O3+ 1 288.1343 0.04
  306.1448 C15H20N3O4+ 1 306.1448 -0.17
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  58.0651 47999.7 6
  69.0698 174342.9 24
  71.0855 14792.4 2
  86.0964 661068.5 91
  97.0648 58201.9 8
  114.0914 50592.3 6
  149.0709 56424.8 7
  163.0502 9236.9 1
  175.0501 8572.6 1
  191.0816 29135.1 4
  192.0767 130022.9 17
  193.0608 326335.8 44
  210.0876 21372.3 2
  217.1335 447820.1 61
  218.0926 28512.5 3
  219.1128 24506.1 3
  220.0965 10040.2 1
  220.108 45888.7 6
  221.0921 12757.4 1
  234.16 52532.6 7
  235.0948 31332.8 4
  243.1129 74406.4 10
  246.0873 603940.4 83
  260.1394 634238.9 87
  261.1234 2405565.5 331
  262.1549 39265.2 5
  263.0897 57258.5 7
  264.0978 1857617 255
  278.1499 1187121.6 163
  288.1343 209341.3 28
  306.1448 7249935 999
//