ACCESSION: MSBNK-UFZ-WANA013805070APH
RECORD_TITLE: Prosulfocarb; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Prosulfocarb
CH$NAME: S-benzyl N,N-dipropylcarbamothioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₁NOS
CH$EXACT_MASS: 251.134385292
CH$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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.097 min

MS$FOCUSED_ION: BASE_PEAK 252.1422
MS$FOCUSED_ION: PRECURSOR_M/Z 252.1417
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 41917156
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 3.11.2

PK$SPLASH: splash10-0006-9120000000-7cebdab5c4d14f08d052
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.0599 C4H8NO+ 1 86.06 -1.34
  91.0541 C7H7+ 1 91.0542 -1.36
  100.112 C6H14N+ 1 100.1121 -0.72
  128.1069 C7H14NO+ 1 128.107 -0.7
  144.0846 C7H14NS+ 1 144.0841 2.89
  192.1744 C13H22N+ 1 192.1747 -1.46
  252.1415 C14H22NOS+ 1 252.1417 -0.45
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  86.0599 212969.7 96
  91.0541 2214836.2 999
  100.112 6535.9 2
  128.1069 339306.9 153
  144.0846 2716.5 1
  192.1744 8679.7 3
  252.1415 752395.6 339
//