MassBank Record: EA013914



 Clomazone; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA013914
RECORD_TITLE: Clomazone; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 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: splash10-004i-0900000000-1175d4ef27123599c920 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 73.0648 C4H9O+ 1 73.0648 0.12 89.0385 C7H5+ 1 89.0386 -0.97 100.0757 C5H10NO+ 1 100.0757 0.4 114.055 C5H8NO2+ 1 114.055 0.13 125.0153 C7H6Cl+ 1 125.0153 0.77 128.0706 C6H10NO2+ 1 128.0706 0.27 140.0262 C7H7ClN+ 2 140.0262 -0.02 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 73.0648 27065.3 3 89.0385 10394.8 1 100.0757 193334.5 24 114.055 61763.4 7 125.0153 7960695.1 999 128.0706 1302067.4 163 140.0262 136622.1 17 //