ACCESSION: MSBNK-EPA-ENTACT_AGILENT001207
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 401.1340650937
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-001i-0900000000-f6554f9e890a5a7eb460
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.975693 2.995245 29
  82.983518 1.709384 17
  83.991343 2.008772 20
  93.988269 1.862376 18
  112.994083 1.743639 17
  120.009102 2.029094 20
  124.994083 1.344995 13
  133.016927 2.328194 23
  136.994083 3.866794 38
  137.978099 1.947011 19
  149.011842 19.948706 199
  152.988998 2.569198 25
  164.988998 11.784135 117
  180.983912 99.999999 999
  181.034017 2.196594 21
  181.056683 1.044459 10
  181.991737 3.605464 36
//