ACCESSION: MSBNK-Athens_Univ-AU257002
RECORD_TITLE: Prosulfocarb; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2570

CH$NAME: Prosulfocarb
CH$NAME: S-benzyl N,N-dipropylcarbamothioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₁NOS
CH$EXACT_MASS: 251.1343853
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.972 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 252.1419
MS$FOCUSED_ION: PRECURSOR_M/Z 252.1417
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0ufr-0690000000-0d5bc757a28b7311bc07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.1063 C7H14NO+ 1 128.107 -5.76
  129.1096 C6[13]CH14NO+ 1 129.1109 -10.16
  144.0826 C7H14NS+ 2 144.0841 -10.51
  192.175 C13H22N+ 1 192.1747 1.57
  225.042 C14H9OS+ 1 225.0369 22.62
  252.1416 C14H22NOS+ 1 252.1417 -0.21
  253.1444 C13[13]CH22NOS+ 1 253.1456 -4.51
  254.1387 C14H22NO[34]S+ 1 254.138 2.55
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  128.1063 72636 723
  129.1096 6240 62
  144.0826 1964 19
  192.175 1792 17
  225.042 1276 12
  252.1416 100312 999
  253.1444 17252 171
  254.1387 4768 47
//