ACCESSION: MSBNK-Eawag-EQ01141808
RECORD_TITLE: 2,2`-Dithiobis[N-methylbenzamide]; LC-ESI-QFT; MS2; CE: 150%; 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 11418

CH$NAME: 2,2`-Dithiobis[N-methylbenzamide]
CH$NAME: Benzamide, 2,2`-dithiobis[n-methyl-
CH$NAME: N-methyl-2-[[2-(methylcarbamoyl)phenyl]disulfanyl]benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₆N₂O₂S₂
CH$EXACT_MASS: 332.065319752
CH$SMILES: CNC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NC
CH$IUPAC: InChI=1S/C16H16N2O2S2/c1-17-15(19)11-7-3-5-9-13(11)21-22-14-10-6-4-8-12(14)16(20)18-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
CH$LINK: PUBCHEM CID:75662
CH$LINK: INCHIKEY JEVCLNJEBFWVPD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 68182

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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-361
AC$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 4.957 min

MS$FOCUSED_ION: BASE_PEAK 132.9582
MS$FOCUSED_ION: PRECURSOR_M/Z 333.0726
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$SPLASH: splash10-066r-9400000000-87daf5bab640a41d5ab3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.09
  68.9794 C3HS+ 1 68.9793 1.19
  81.9873 C4H2S+ 1 81.9872 2.13
  96.003 C5H4S+ 1 96.0028 1.98
  108.0025 C6H4S+ 1 108.0028 -2.74
  109.0107 C6H5S+ 1 109.0106 0.16
  151.0093 C7H5NOS+ 1 151.0086 4.22
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  65.0386 144705.2 999
  68.9794 53333.1 368
  81.9873 16473.9 113
  96.003 25893.3 178
  108.0025 33521.8 231
  109.0107 83595.2 577
  151.0093 10216.9 70
//