MassBank Record: EA007109



 Prosulfocarb; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA007109
RECORD_TITLE: Prosulfocarb; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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 71

CH$NAME: Prosulfocarb CH$NAME: N,N-dipropylcarbamothioic acid S-(phenylmethyl) ester CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H21NOS CH$EXACT_MASS: 251.1349 CH$SMILES: C(N(CCC)C(SCc1ccccc1)=O)CC 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$LINK: PUBCHEM CID:62020 CH$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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 252.1421 MS$FOCUSED_ION: PRECURSOR_M/Z 252.1417 MS$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$SPLASH: splash10-0f6x-9040000000-60c846606f93fe95694f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0385 C5H5+ 1 65.0386 -1.02 86.0601 C4H8NO+ 1 86.06 0.11 91.0543 C7H7+ 1 91.0542 0.7 100.1121 C6H14N+ 1 100.1121 0.24 128.107 C7H14NO+ 1 128.107 0.07 192.1744 C13H22N+ 1 192.1747 -1.54 252.1418 C14H22NOS+ 1 252.1417 0.51 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 65.0385 14439.9 4 86.0601 235752.1 73 91.0543 3220843.4 999 100.1121 8093.6 2 128.107 257600.9 79 192.1744 14516 4 252.1418 1621621.6 502 //