ACCESSION: MSBNK-LCSB-LU137905
RECORD_TITLE: Bensulide; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1379
COMMENT: DATASET 20200303_ENTACT_RP_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9475
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9473
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Bensulide
CH$NAME: N-[2-di(propan-2-yloxy)phosphinothioylsulfanylethyl]benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₄NO₄PS₃
CH$EXACT_MASS: 397.0605
CH$SMILES: CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3
CH$LINK: CAS 741-58-2
CH$LINK: CHEBI 81899
CH$LINK: KEGG C18703
CH$LINK: PUBCHEM CID:12932
CH$LINK: INCHIKEY RRNIZKPFKNDSRS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12397

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.236 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 398.0678
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4475477.71875
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 2.99.2

PK$SPLASH: splash10-01ot-9300000000-96c6b7a0d6a3698f6de9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 2 53.0386 1.26
  61.0107 C2H5S+ 1 61.0106 0.97
  95.0492 C6H7O+ 2 95.0491 0.69
  105.0449 H11NO3S+ 2 105.0454 -4.78
  125.0058 C2H8NOPS+ 2 125.0059 -0.55
  141.0005 C6H5O2S+ 3 141.0005 0.36
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  53.0386 5022.9 305
  61.0107 13313.7 810
  95.0492 16416.1 999
  105.0449 5753.6 350
  125.0058 4052.7 246
  141.0005 5195.2 316
//