ACCESSION: MSBNK-EPA-ENTACT_AGILENT000474
RECORD_TITLE: PharmaGSID_48509; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-03di-3900000000-29ffa9018c334b065517
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  42.033826 1.201297 12
  43.054227 1.942233 19
  44.049476 1.081239 10
  55.054227 4.587469 45
  56.049476 7.055573 70
  60.080776 1.954038 19
  67.054227 1.050625 10
  68.049476 1.31259 13
  69.033491 1.559579 15
  84.080776 55.56595 555
  84.114481 1.101904 11
  91.054227 10.88604 108
  94.065126 3.181291 31
  105.069877 2.901728 28
  107.049141 3.357595 33
  107.085527 2.801118 27
  112.07569 98.912993 988
  112.112076 2.444857 24
  119.049141 5.676538 56
  119.085527 10.46072 104
  121.064791 3.532411 35
  129.069877 2.02516 20
  130.077702 1.043745 10
  131.049141 1.170121 11
  131.085527 2.1664 21
  133.064791 1.584886 15
  135.080441 1.330421 13
  143.154275 12.367068 123
  146.072616 8.584069 85
  161.096091 99.999996 999
  161.14103 2.23295 22
  161.16484 1.281845 12
  220.169591 3.681357 36
  254.222689 3.174712 31
//