ACCESSION: MSBNK-EPA-ENTACT_AGILENT002194
RECORD_TITLE: PharmaGSID_47333; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: PharmaGSID_47333
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₃₀N₄O₂
CH$EXACT_MASS: 382.2368762312
CH$SMILES: CC1N=CC(=CN=1)C(CC(O)=O)CCCCCCC1C=CC2CCCNC=2N=1
CH$IUPAC: InChI=1S/C22H30N4O2/c1-16-24-14-19(15-25-16)18(13-21(27)28)7-4-2-3-5-9-20-11-10-17-8-6-12-23-22(17)26-20/h10-11,14-15,18H,2-9,12-13H2,1H3,(H,23,26)(H,27,28)
CH$LINK: INCHIKEY NJDBZBVQIMZWPP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9951932

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 381.2295997795
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0006-9201000000-0847754f15e6808cf9b1
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  93.045822 99.999999 999
  93.079527 1.517322 15
  107.061472 3.200032 31
  117.045822 1.650632 16
  119.061472 3.305356 33
  121.077122 9.359372 93
  133.077122 1.108614 11
  134.084947 1.036243 10
  145.077122 1.800034 17
  147.092772 6.621526 66
  157.077122 1.050154 10
  159.092772 1.13428 11
  333.20847 4.92505 49
  335.22412 5.936448 59
  337.239771 4.543321 45
//