MassBank Record: MSBNK-BAFG-CSL23111016720
ACCESSION: MSBNK-BAFG-CSL23111016720
RECORD_TITLE: Prosulfocarb; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Prosulfocarb
CH$COMPOUND_CLASS: Herbicide
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: INCHIKEY
NQLVQOSNDJXLKG-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.467 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 252.1417
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-014r-9000000000-cc0997b421fe9662220a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
35.9995 7.2 15
37.0074 43.6 96
38.0149 38.9 85
39.0233 272.8 602
41.0386 30.7 67
49.007 9.4 20
50.015 45 99
51.0228 59.6 131
61.0069 15.3 33
62.0151 48.3 106
63.0229 90.9 200
65.0387 452 999
89.0378 5.4 11
91.0541 114.7 253
//