ACCESSION: MSBNK-KWR-KW106302
RECORD_TITLE: Imazamethabenz-methyl; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+
DATE: 2017.03.12
AUTHORS: Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1063

CH$NAME: Imazamethabenz-methyl
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₀N₂O₃
CH$EXACT_MASS: 288.1474
CH$SMILES: COC(=O)c1ccc(C)cc1C2=NC(=O)C(C)(N2)C(C)C
CH$IUPAC: InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5/h6-9H,1-5H3,(H,17,18,20)
CH$LINK: CAS 81405-85-8
CH$LINK: CHEBI 6849
CH$LINK: KEGG C11494
CH$LINK: PUBCHEM CID:54744
CH$LINK: INCHIKEY FFCCBBNQPIMUJI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 49450
CH$LINK: COMPTOX DTXSID70274059

AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.605 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid

MS$FOCUSED_ION: BASE_PEAK 289.1548
MS$FOCUSED_ION: PRECURSOR_M/Z 289.1547
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0

PK$SPLASH: splash10-0a4i-0090000000-e48648c2ab1fe83a7245
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.0964 C5H12N+ 1 86.0964 0.2
  114.0914 C6H12NO+ 1 114.0913 0.92
  144.0442 C9H6NO+ 1 144.0444 -1.18
  160.0764 C10H10NO+ 1 160.0757 4.72
  161.071 C9H9N2O+ 1 161.0709 0.09
  176.0704 C10H10NO2+ 1 176.0706 -1.23
  215.0815 C12H11N2O2+ 1 215.0815 -0.17
  229.1336 C14H17N2O+ 1 229.1335 0.09
  244.1335 C15H18NO2+ 1 244.1332 1.39
  247.1076 C13H15N2O3+ 1 247.1077 -0.34
  257.1282 C15H17N2O2+ 1 257.1285 -1.09
  261.1593 C15H21N2O2+ 1 261.1598 -1.62
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  86.0964 1310685.9 17
  114.0914 527764.4 6
  144.0442 106339.3 1
  160.0764 129182.3 1
  161.071 687566.2 9
  176.0704 1050119.1 13
  215.0815 1150380.4 15
  229.1336 19977542 261
  244.1335 706874.7 9
  247.1076 6374789 83
  257.1282 76194928 999
  261.1593 15016866 196
//