ACCESSION: MSBNK-UFZ-UF406303
RECORD_TITLE: Prosulfocarb; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4063

CH$NAME: Prosulfocarb
CH$NAME: N,N-dipropylcarbamothioate-S-benzyl
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₁NOS
CH$EXACT_MASS: 251.1344
CH$SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1
CH$IUPAC: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
CH$LINK: CAS 52888-80-9
CH$LINK: CHEBI 81941
CH$LINK: KEGG C18760
CH$LINK: PUBCHEM CID:62020
CH$LINK: INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 55867
CH$LINK: COMPTOX DTXSID3058119

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 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 27.063 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 252.1415
MS$FOCUSED_ION: PRECURSOR_M/Z 252.1417
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-004i-5900000000-14f25170cdd76fe0a7d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.06 C4H8NO+ 1 86.06 -0.84
  91.0541 C7H7+ 1 91.0542 -0.96
  100.112 C6H14N+ 1 100.1121 -0.83
  128.1069 C7H14NO+ 1 128.107 -0.91
  144.0843 C7H14NS+ 1 144.0841 1.4
  176.1431 C12H18N+ 1 176.1434 -1.59
  192.1746 C13H22N+ 1 192.1747 -0.15
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  86.06 1554396.6 273
  91.0541 2067473.4 364
  100.112 47683.9 8
  128.1069 5673523 999
  144.0843 21108.4 3
  176.1431 11072.1 1
  192.1746 264351.3 46
//