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MassBank Record: MSBNK-EPA-ENTACT_AGILENT000952

SB413217A; 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_AGILENT000952
RECORD_TITLE: SB413217A; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: SB413217A
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C30H35FN4O2
CH$EXACT_MASS: 502.2744045907
CH$SMILES: CC1=NC(=NO1)C1C=C2CCN(CCC2=CC=1)CCC1CCC(CC1)NC(=O)/C=C/C1=CC=C(F)C=C1
CH$IUPAC: InChI=1S/C30H35FN4O2/c1-21-32-30(34-37-21)26-8-7-24-15-18-35(19-16-25(24)20-26)17-14-23-4-11-28(12-5-23)33-29(36)13-6-22-2-9-27(31)10-3-22/h2-3,6-10,13,20,23,28H,4-5,11-12,14-19H2,1H3,(H,33,36)/b13-6+
CH$LINK: INCHIKEY IRGFNBRYIWLUOO-AWNIVKPZSA-N
CH$LINK: PUBCHEM CID:18173271

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$FOCUSED_ION: PRECURSOR_M/Z 503.2816810424
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0002-0921000000-070b0f00a3b538611e8d
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  67.054227 6.066029 60
  81.069877 1.720493 17
  101.038577 1.272789 12
  109.101177 3.462669 34
  121.044805 8.073672 80
  149.039719 99.999999 999
  149.084658 3.016503 30
  149.103302 1.677444 16
  159.091675 1.539149 15
  166.066269 5.141607 51
  171.091675 1.328134 13
  188.118224 1.646996 16
  200.118224 3.724541 37
  201.102239 1.085028 10
  230.128789 4.779241 47
  242.128789 18.990969 189
  296.212124 3.32813 33
  338.222689 17.063003 170
  355.249238 2.915075 29
  461.271116 1.493648 14
  503.281681 3.141652 31
//

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