MassBank Record: MSBNK-Eawag-EA007108
ACCESSION: MSBNK-Eawag-EA007108
RECORD_TITLE: Prosulfocarb; LC-ESI-ITFT; MS2; CE: 15%; 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$LINK: CHEMSPIDER
55867
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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: splash10-0udi-0090000000-ea4a0b9d270915f9d3fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
86.0601 C4H8NO+ 1 86.06 0.81
91.0541 C7H7+ 1 91.0542 -1.06
128.1071 C7H14NO+ 1 128.107 0.85
192.1748 C13H22N+ 1 192.1747 0.49
252.1419 C14H22NOS+ 1 252.1417 0.98
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
86.0601 93882.9 14
91.0541 385636 61
128.1071 381115.5 60
192.1748 9649.4 1
252.1419 6287340.4 999
//