MassBank Record: SM839802



 Prosulfocarb; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM839802
RECORD_TITLE: Prosulfocarb; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8398

CH$NAME: Prosulfocarb CH$NAME: S-benzyl N,N-dipropylcarbamothioate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H21NOS CH$EXACT_MASS: 251.13439 CH$SMILES: CCCN(CCC)C(=O)SCc1ccccc1 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$LINK: CHEMSPIDER 55867
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 13.154 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 252.1412 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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0006-9120000000-10fb4504472edcee2a20 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0387 C5H5+ 1 65.0386 1.33 86.06 C4H8NO+ 1 86.06 -0.23 91.0542 C7H7+ 1 91.0542 -0.34 100.1122 C6H14N+ 1 100.1121 1.11 128.107 C7H14NO+ 1 128.107 -0.2 192.1748 C13H22N+ 1 192.1747 0.76 252.1416 C14H22NOS+ 1 252.1417 -0.17 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 65.0387 5160305 8 86.06 16210704 26 91.0542 599956288 999 100.1122 1139992.4 1 128.107 89875088 149 192.1748 1135115.8 1 252.1416 148000512 246 //