MassBank Record: EA006914



 Orbencarb; 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: EA006914
RECORD_TITLE: Orbencarb; 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 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 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 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: splash10-0ufr-1900000000-b2d9d13755f1edcae7ad PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.0444 C3H6NO+ 1 72.0444 -0.42 89.0388 C7H5+ 1 89.0386 2.62 100.0757 C5H10NO+ 1 100.0757 -0.2 125.0152 C7H6Cl+ 1 125.0153 -0.35 198.1043 C11H17ClN+ 1 198.1044 -0.67 222.0946 C12H16NOS+ 1 222.0947 -0.46 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 72.0444 100479.6 193 89.0388 1637 3 100.0757 520021.3 999 125.0152 267266 513 198.1043 40198.7 77 222.0946 9657 18 //