ACCESSION: MSBNK-EPA-ENTACT_AGILENT000472
RECORD_TITLE: PharmaGSID_48509; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: PharmaGSID_48509
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₅H₃₉N₃O₂
CH$EXACT_MASS: 413.3042275109
CH$SMILES: CCCN(C1CCN(CC1)C(=O)C1CCNCC1)C1CC2C=C(C=CC=2CC1)OC
CH$IUPAC: InChI=1S/C25H39N3O2/c1-3-14-28(23-6-4-19-5-7-24(30-2)18-21(19)17-23)22-10-15-27(16-11-22)25(29)20-8-12-26-13-9-20/h5,7,18,20,22-23,26H,3-4,6,8-17H2,1-2H3
CH$LINK: INCHIKEY KTAULCNFQYFKTN-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10287749

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$FOCUSED_ION: PRECURSOR_M/Z 414.3115039626
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-03di-0830900000-469ac05dd3d3eba50ebe
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  84.080776 6.139141 61
  112.07569 36.26964 362
  119.085527 11.258801 112
  135.080441 2.766177 27
  143.154275 11.51944 115
  161.096091 36.793199 367
  220.169591 7.831767 78
  232.169591 4.513906 45
  254.222689 21.957933 219
  303.24309 10.063721 100
  414.311504 100.000001 999
//