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MassBank Record: MSBNK-EPA-ENTACT_AGILENT002246

Surinabant; ESI-QTOF; MS2; CE: 40; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-EPA-ENTACT_AGILENT002246
RECORD_TITLE: Surinabant; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-00di-1012900000-b8d7542a819c7c806988
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  42.033826 1.604685 16
  55.054227 1.047881 10
  56.049476 1.107898 11
  84.080776 10.533479 105
  99.091675 2.029713 20
  154.065126 1.049311 10
  252.057453 1.302286 13
  278.060527 1.094977 10
  279.068353 6.903619 68
  287.025819 2.453566 24
  299.01373 3.374224 33
  307.063267 1.172844 11
  313.02938 10.620796 106
  314.036718 1.336519 13
  325.913344 7.407077 73
  342.03212 1.765488 17
  342.963215 1.507573 15
  376.924243 1.284864 12
  392.955056 3.50508 35
  394.971193 1.553282 15
  420.950458 100.000001 999
  421.022742 3.834188 38
  421.055592 1.829898 18
  421.956453 1.360481 13
//

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