MassBank Record: UF406304



 Prosulfocarb; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF406304
RECORD_TITLE: Prosulfocarb; LC-ESI-ITFT; MS2; CE: 55; 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$LINK: CHEMSPIDER 55867
AC$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 55 (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-6900000000-7439c854c97208048307 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 86.0599 C4H8NO+ 1 86.06 -1.2 91.0541 C7H7+ 1 91.0542 -1.38 100.112 C6H14N+ 1 100.1121 -0.91 128.1068 C7H14NO+ 1 128.107 -1.27 144.0839 C7H14NS+ 1 144.0841 -1.78 176.1432 C12H18N+ 1 176.1434 -0.72 192.1746 C13H22N+ 1 192.1747 -0.39 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 86.0599 1059114.8 280 91.0541 1644768.6 435 100.112 30054.4 7 128.1068 3769307 999 144.0839 19512 5 176.1432 12547.5 3 192.1746 197018.3 52 //