ACCESSION: MSBNK-Eawag-EA006907
RECORD_TITLE: Orbencarb; LC-ESI-ITFT; MS2; CE: 90%; 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 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
CH$LINK: COMPTOX DTXSID0058061

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 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$SPLASH: splash10-004i-2900000000-f416356b471608183544
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0228 C5H3+ 1 63.0229 -1.69
  65.0386 C5H5+ 1 65.0386 -0.1
  72.0445 C3H6NO+ 1 72.0444 1.94
  89.0386 C7H5+ 1 89.0386 -0.07
  90.0464 C7H6+ 1 90.0464 0.2
  98.9996 C5H4Cl+ 1 98.9996 -0.24
  100.0762 C5H10NO+ 1 100.0757 4.69
  125.0153 C7H6Cl+ 1 125.0153 0.21
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  63.0228 13785.4 5
  65.0386 9723.4 3
  72.0445 15283.1 6
  89.0386 297215.1 120
  90.0464 95095.3 38
  98.9996 157977.6 64
  100.0762 3916.4 1
  125.0153 2454588.5 999
//