ACCESSION: MSBNK-Eawag-EA013903
RECORD_TITLE: Clomazone; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 139

CH$NAME: Clomazone
CH$NAME: 2-(2-chlorobenzyl)-4,4-dimethyl-isoxazolidin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄ClNO₂
CH$EXACT_MASS: 239.0708
CH$SMILES: N1(C(C(C)(C)CO1)=O)Cc1c(cccc1)Cl
CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
CH$LINK: CAS 81777-89-1
CH$LINK: KEGG C11095
CH$LINK: PUBCHEM CID:54778
CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 49469
CH$LINK: COMPTOX DTXSID1032355

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 240.0791
MS$FOCUSED_ION: PRECURSOR_M/Z 240.0786
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-004l-0970000000-c0c371864181da04cf46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0387 C7H5+ 1 89.0386 1.05
  100.0757 C5H10NO+ 1 100.0757 0.1
  114.0552 C5H8NO2+ 1 114.055 2.41
  125.0152 C7H6Cl+ 1 125.0153 -0.03
  128.0707 C6H10NO2+ 1 128.0706 1.05
  240.0787 C12H15ClNO2+ 1 240.0786 0.49
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  89.0387 25383.2 3
  100.0757 41534.9 5
  114.0552 25596.7 3
  125.0152 8276241 999
  128.0707 124996.8 15
  240.0787 6862870.7 828
//