ACCESSION: MSBNK-Eawag-EQ01163205
RECORD_TITLE: Disulfiram; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2024.01.16
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11632

CH$NAME: Disulfiram
CH$NAME: diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₂₀N₂S₄
CH$EXACT_MASS: 296.05093264
CH$SMILES: CCN(CC)C(=S)SSC(=S)N(CC)CC
CH$IUPAC: InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3
CH$LINK: CHEBI 4659
CH$LINK: PUBCHEM CID:3117
CH$LINK: INCHIKEY AUZONCFQVSMFAP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3005

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-324
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.039 min

MS$FOCUSED_ION: BASE_PEAK 116.0527
MS$FOCUSED_ION: PRECURSOR_M/Z 297.0582
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-0a4r-9000000000-51e9280274bc077b848d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9902 CH2NS+ 1 59.9902 -0.49
  61.0106 C2H5S+ 1 61.0106 -1.02
  72.0807 C4H10N+ 1 72.0808 -1.34
  76.9514 CHS2+ 1 76.9514 -0.01
  88.0215 C3H6NS+ 1 88.0215 -0.32
  104.0527 C4H10NS+ 1 104.0528 -1.07
  116.0527 C5H10NS+ 1 116.0528 -1.3
  148.0251 C5H10NS2+ 1 148.0249 0.9
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.9902 18443280 999
  61.0106 389453.3 21
  72.0807 1940492 105
  76.9514 2211051.5 119
  88.0215 15742754 852
  104.0527 175423.4 9
  116.0527 1727006.5 93
  148.0251 866326.5 46
//