ACCESSION: MSBNK-Eawag-EA006901
RECORD_TITLE: Orbencarb; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-0ufr-1900000000-e56f40d5da25aa71d055
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0444 C3H6NO+ 1 72.0444 0.27
  100.0757 C5H10NO+ 1 100.0757 0.4
  125.0153 C7H6Cl+ 1 125.0153 0.21
  198.1044 C11H17ClN+ 1 198.1044 -0.27
  222.0949 C12H16NOS+ 1 222.0947 0.85
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  72.0444 245668 191
  100.0757 1279321.6 999
  125.0153 682427.1 532
  198.1044 109407 85
  222.0949 22538.1 17
//