ACCESSION: MSBNK-EPA-ENTACT_AGILENT000329
RECORD_TITLE: 1,1'-Disulfanediyldiazepan-2-one; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 1,1'-Disulfanediyldiazepan-2-one
CH$NAME: DTXSID1044481
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₀N₂O₂S₂
CH$EXACT_MASS: 288.0966193574
CH$SMILES: O=C1CCCCCN1SSN1CCCCCC1=O
CH$IUPAC: InChI=1S/C12H20N2O2S2/c15-11-7-3-1-5-9-13(11)17-18-14-10-6-2-4-8-12(14)16/h1-10H2
CH$LINK: CAS 23847-08-7
CH$LINK: INCHIKEY LGBYJXBCVZKJBL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:90282

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 289.1038958091
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0532-9000000000-64d0bd869933cffca3a4
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  41.038577 9.811142 98
  42.033826 7.536694 75
  43.054227 2.294861 22
  44.049476 1.970991 19
  45.033491 7.453132 74
  54.033826 2.846019 28
  55.054227 36.326973 362
  56.049476 13.696969 136
  57.069877 1.478386 14
  61.010647 1.630823 16
  65.038577 1.486372 14
  66.046402 1.252315 12
  67.054227 3.101131 30
  68.049476 7.624228 76
  69.069877 44.493643 444
  69.102239 1.133274 11
  70.065126 1.130209 11
  70.073679 2.507236 25
  79.054227 10.89883 108
  80.052846 1.090437 10
  81.057301 1.726845 17
  82.065126 32.832968 328
  83.072951 33.220898 331
  84.080776 3.162982 31
  94.065126 1.558869 15
  95.049141 1.529262 15
  96.080776 100.000006 999
  96.117852 3.043203 30
  96.129085 1.899937 18
  97.010647 1.405458 14
  97.079396 6.617831 66
  104.982718 3.845864 38
  110.06004 1.125856 11
  112.07569 1.24887 12
  114.09134 22.350168 223
  115.045021 1.169044 11
  115.099165 1.485426 14
  148.024917 1.403749 14
//