ACCESSION: MSBNK-LCSB-LU027402
RECORD_TITLE: Imazethapyr; 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 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 7686
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7684
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 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 14.647 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 290.1499
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20481027
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$SPLASH: splash10-0006-0090000000-516133650a05f9cd64c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 0.27
  69.0698 C5H9+ 1 69.0699 -0.95
  71.0854 C5H11+ 1 71.0855 -1.2
  86.0964 C5H12N+ 1 86.0964 -0.32
  97.0648 C6H9O+ 2 97.0648 0.24
  114.0914 C6H12NO+ 1 114.0913 0.12
  133.0759 C8H9N2+ 1 133.076 -0.94
  175.0865 C10H11N2O+ 1 175.0866 -0.79
  176.0819 C9H10N3O+ 2 176.0818 0.28
  177.0658 C9H9N2O2+ 1 177.0659 -0.27
  194.0927 C9H12N3O2+ 2 194.0924 1.28
  201.1386 C13H17N2+ 2 201.1386 0.09
  202.0975 C11H12N3O+ 2 202.0975 0.24
  203.118 C12H15N2O+ 1 203.1179 0.48
  204.1128 C11H14N3O+ 2 204.1131 -1.88
  218.1651 C13H20N3+ 1 218.1652 -0.34
  219.1007 C11H13N3O2+ 2 219.1002 1.99
  227.1178 C14H15N2O+ 1 227.1179 -0.51
  230.0924 C12H12N3O2+ 2 230.0924 0.15
  244.1445 C14H18N3O+ 1 244.1444 0.16
  245.1284 C14H17N2O2+ 1 245.1285 -0.04
  246.1602 C14H20N3O+ 1 246.1601 0.27
  247.0948 C12H13N3O3+ 1 247.0951 -1.19
  248.1029 C12H14N3O3+ 1 248.103 -0.3
  262.155 C14H20N3O2+ 1 262.155 -0.1
  272.1393 C15H18N3O2+ 1 272.1394 -0.14
  290.1498 C15H20N3O3+ 1 290.1499 -0.35
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  58.0651 46231.5 4
  69.0698 118186 10
  71.0854 22378.6 1
  86.0964 696679.6 61
  97.0648 55108 4
  114.0914 53650.9 4
  133.0759 52461.9 4
  175.0865 31837 2
  176.0819 127569.8 11
  177.0658 324776.4 28
  194.0927 34003.5 2
  201.1386 448921 39
  202.0975 17172.7 1
  203.118 29913.6 2
  204.1128 44133 3
  218.1651 50614.1 4
  219.1007 23672.9 2
  227.1178 65687.8 5
  230.0924 553826.9 48
  244.1445 694525.4 61
  245.1284 2645377.2 232
  246.1602 44347.6 3
  247.0948 62261.3 5
  248.1029 2279849.8 200
  262.155 1518052.4 133
  272.1393 295825.5 26
  290.1498 11351545 999
//