ACCESSION: MSBNK-EPA-ENTACT_AGILENT000330
RECORD_TITLE: 1,1'-Disulfanediyldiazepan-2-one; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-0002-9500000000-c01114f655d210f485fe
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  82.065126 7.192951 71
  83.072951 4.881728 48
  89.059706 1.053717 10
  96.080776 99.999999 999
  96.117852 3.900434 38
  96.129085 2.639907 26
  97.079396 6.252999 62
  114.09134 5.302167 52
  148.024917 14.536886 145
  149.026001 1.035937 10
  150.021249 1.271353 12
  158.993283 2.610102 26
  176.019832 44.408923 443
  176.068793 1.307188 13
  177.020915 3.822503 38
  178.016164 4.137124 41
  214.985792 1.041365 10
  289.103896 2.81038 28
//