ACCESSION: MSBNK-EPA-ENTACT_AGILENT001209
RECORD_TITLE: Besonprodil; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-001i-0900000000-5716aa5269c5962dfb8f
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  164.988998 1.808094 18
  180.983912 99.999999 999
  181.034017 2.496873 24
  181.056683 1.217664 12
  181.991737 20.111259 200
  401.134065 3.51043 35
//