ACCESSION: MSBNK-LCSB-LU068201
RECORD_TITLE: Famphur; LC-ESI-QFT; MS2; CE: 15; 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 682
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8488
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8483
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Famphur
CH$NAME: 4-dimethoxyphosphinothioyloxy-N,N-dimethylbenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₆NO₅PS₂
CH$EXACT_MASS: 325.0208
CH$SMILES: COP(=S)(OC)OC1=CC=C(C=C1)S(=O)(=O)N(C)C
CH$IUPAC: InChI=1S/C10H16NO5PS2/c1-11(2)19(12,13)10-7-5-9(6-8-10)16-17(18,14-3)15-4/h5-8H,1-4H3
CH$LINK: CAS 52-85-7
CH$LINK: CHEBI 38677
CH$LINK: KEGG C18658
CH$LINK: PUBCHEM CID:5859
CH$LINK: INCHIKEY JISACBWYRJHSMG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5650

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 16.184 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 326.028
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 640143.875
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$SPLASH: splash10-0002-0090000000-9892eedf9685abf8ea8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.9824 C2H6O2PS+ 1 124.9821 2.39
  233.0031 C8H10O4PS+ 2 233.0032 -0.25
  235.0187 C8H12O4PS+ 2 235.0188 -0.46
  245.0144 C9H11NO3S2+ 1 245.0175 -12.41
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  124.9824 2430.1 94
  233.0031 12265.9 478
  235.0187 2541.2 99
  245.0144 25589.7 999
//