MassBank Record: EA006913



 Orbencarb; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA006913
RECORD_TITLE: Orbencarb; LC-ESI-ITFT; MS2; CE: 90%; 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 69

CH$NAME: Orbencarb CH$NAME: N,N-diethylcarbamothioic acid S-[(2-chlorophenyl)methyl] ester CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H16ClNOS CH$EXACT_MASS: 257.0647 CH$SMILES: c1(CSC(N(CC)CC)=O)c(cccc1)Cl CH$IUPAC: InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3 CH$LINK: CAS 34622-58-7 CH$LINK: KEGG C11087 CH$LINK: PUBCHEM CID:36867 CH$LINK: INCHIKEY LLLFASISUZUJEQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 33829
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 HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$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 13.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 258.0719 MS$FOCUSED_ION: PRECURSOR_M/Z 258.0714 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-2900000000-3d13625c64814a90be5a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.0229 C5H3+ 1 63.0229 0.21 65.0386 C5H5+ 1 65.0386 -0.25 72.0444 C3H6NO+ 1 72.0444 0 89.0386 C7H5+ 1 89.0386 0.26 90.0464 C7H6+ 1 90.0464 0.09 98.9996 C5H4Cl+ 1 98.9996 0.16 100.0758 C5H10NO+ 1 100.0757 1.5 125.0153 C7H6Cl+ 1 125.0153 0.29 258.0726 C12H17ClNOS+ 1 258.0714 4.61 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 63.0229 4532.4 3 65.0386 4458.1 2 72.0444 10166.6 6 89.0386 178638.4 119 90.0464 48796.2 32 98.9996 94881.3 63 100.0758 1853.6 1 125.0153 1499052.2 999 258.0726 1846.9 1 //