ACCESSION: MSBNK-EPA-ENTACT_AGILENT000473
RECORD_TITLE: PharmaGSID_48509; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-03di-0100900000-11590c0e54cbf27ad95d
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  112.07569 2.593654 25
  119.085527 5.816833 58
  135.080441 1.011358 10
  161.096091 3.61771 36
  254.222689 2.64322 26
  303.24309 1.182079 11
  414.311504 100.000001 999
//