ACCESSION: MSBNK-Eawag-EQ01141809
RECORD_TITLE: 2,2`-Dithiobis[N-methylbenzamide]; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-014i-9100000000-d16f21eecc25d1fa4bfe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.14
  65.0385 C5H5+ 1 65.0386 -1.73
  68.9793 C3HS+ 1 68.9793 -0.47
  76.0309 C6H4+ 1 76.0308 1.84
  81.9875 C4H2S+ 1 81.9872 4.18
  96.003 C5H4S+ 1 96.0028 1.9
  108.0032 C6H4S+ 1 108.0028 3.34
  109.0108 C6H5S+ 1 109.0106 1.07
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  50.015 11365.9 118
  65.0385 96145.7 999
  68.9793 82956.7 861
  76.0309 7988.5 83
  81.9875 15951.2 165
  96.003 16838.9 174
  108.0032 22861.7 237
  109.0108 20221.8 210
//