ACCESSION: EA006913
RECORD_TITLE: Orbencarb; LC-ESI-ITFT; MS2; 90%; R=30000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  63.0229 1 C5H3+ 63.0229 0.21
  65.0386 1 C5H5+ 65.0386 -0.25
  72.0444 1 C3H6NO+ 72.0444 0
  89.0386 1 C7H5+ 89.0386 0.26
  90.0464 1 C7H6+ 90.0464 0.09
  98.9996 1 C5H4Cl+ 98.9996 0.16
  100.0758 1 C5H10NO+ 100.0757 1.5
  125.0153 1 C7H6Cl+ 125.0153 0.29
  258.0726 1 C12H17ClNOS+ 258.0714 4.61
PK$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
