ACCESSION: MSBNK-Athens_Univ-AU257006
RECORD_TITLE: Prosulfocarb; LC-ESI-QTOF; MS2; CE: Ramp 19.9-29.8 eV; R=35000; [M+H]+
DATE: 2019.05.31
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.9-29.8 eV
AC$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 11.992 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$FOCUSED_ION: BASE_PEAK 252.1418
MS$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$SPLASH: splash10-0006-9000000000-8ccc862471c91049f2c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.038 C5H5+ 1 65.0386 -9.6
  86.06 C4H8NO+ 1 86.06 -0.44
  91.0552 C7H7+ 1 91.0542 11.2
  92.0581 C6[13]CH7+ 1 92.0581 -0.67
  128.1067 C7H14NO+ 1 128.107 -2.66
  252.1414 C14H22NOS+ 1 252.1417 -0.95
  253.1438 C13[13]CH22NOS+ 1 253.1456 -6.97
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  65.038 9532 9
  86.06 29656 29
  91.0552 1004340 999
  92.0581 103876 103
  128.1067 45988 45
  252.1414 53580 53
  253.1438 8560 8
//