ACCESSION: MSBNK-EPA-ENTACT_AGILENT002247
RECORD_TITLE: Surinabant; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Surinabant
CH$NAME: DTXSID2047357
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₂₃BrCl₂N₄O
CH$EXACT_MASS: 520.0432297056
CH$SMILES: CCC1C(=NN(C=1C1C=CC(Br)=CC=1)C1=CC=C(Cl)C=C1Cl)C(=O)NN1CCCCC1
CH$IUPAC: InChI=1S/C23H23BrCl2N4O/c1-2-18-21(23(31)28-29-12-4-3-5-13-29)27-30(20-11-10-17(25)14-19(20)26)22(18)15-6-8-16(24)9-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)
CH$LINK: CAS 288104-79-0
CH$LINK: INCHIKEY HMXDWDSNPRNUKI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9849616

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 20

MS$FOCUSED_ION: PRECURSOR_M/Z 521.0505061573
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00di-0000490000-82cfd7a42851aaba11f3
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  84.080776 6.452764 64
  394.971193 1.133468 11
  420.950458 52.4574 524
  421.022742 1.291739 12
  521.050506 100.000005 999
//