ACCESSION: MSBNK-EPA-ENTACT_AGILENT001208
RECORD_TITLE: Besonprodil; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Besonprodil
CH$NAME: DTXSID2047270
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₃FN₂O₃S
CH$EXACT_MASS: 402.1413415454
CH$SMILES: O=C1NC2=CC=C(C=C2O1)S(=O)CCN1CCC(CC2C=CC(F)=CC=2)CC1
CH$IUPAC: InChI=1S/C21H23FN2O3S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8-16)11-12-28(26)18-5-6-19-20(14-18)27-21(25)23-19/h1-6,14,16H,7-13H2,(H,23,25)
CH$LINK: CAS 253450-09-8
CH$LINK: INCHIKEY FCBQJNCAKZSIAH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:156328

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$FOCUSED_ION: PRECURSOR_M/Z 403.1486179971
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0600-8490000000-cb67662995ad052e9ffe
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  44.049476 5.83871 58
  44.979347 1.128485 11
  56.049476 15.145281 151
  58.065126 11.272279 112
  67.054227 1.192816 11
  68.049476 1.768827 17
  69.057301 55.694185 556
  69.091006 1.667874 16
  70.065126 9.577295 95
  72.080776 1.174074 11
  82.065126 5.851907 58
  84.080776 12.735521 127
  96.080776 4.349851 43
  97.088601 7.100447 70
  109.044805 25.166232 251
  110.096426 2.3663 23
  111.104251 1.719935 17
  112.112076 1.359878 13
  135.060455 5.810185 58
  136.039305 3.584979 35
  136.066485 1.215154 12
  147.060455 1.922347 19
  148.06828 6.168239 61
  149.076105 2.476434 24
  163.091755 1.915316 19
  180.011376 1.133536 11
  192.118304 8.687301 86
  193.126129 3.192459 31
  206.133954 46.189727 461
  206.190326 1.018487 10
  220.149604 100.000004 999
//