ACCESSION: MSBNK-KWR-KW106301
RECORD_TITLE: Imazamethabenz-methyl; LC-ESI-ITFT; MS2; CE: 35 eV; R=nominal; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV IT-MS
AC$MASS_SPECTROMETRY: RESOLUTION nominal
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$SPLASH: splash10-03di-0090000000-d95d442d4081033b8a06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  187.0287 C13H3N2+ 1 187.0291 -2.24
  215.1418 C13H17N3+ 1 215.1417 0.54
  230.1056 C13H14N2O2+ 1 230.105 2.66
  261.0875 C13H13N2O4+ 1 261.087 2.07
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  187.0287 4517 3
  215.1418 199463.1 147
  230.1056 3111.5 2
  261.0875 1354849 999
//