ACCESSION: MSBNK-EPA-ENTACT_AGILENT002191
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 383.2441526829
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-03ea-0906000000-a5992fe720af253ebdda
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  107.060375 1.266285 12
  121.076025 2.623711 26
  122.08385 1.055929 10
  133.076025 2.734276 27
  135.091675 2.305309 23
  145.076025 1.1224 11
  147.091675 13.412498 133
  148.0995 73.275274 732
  148.145781 1.548317 15
  149.107325 2.359088 23
  157.076025 1.026165 10
  161.107325 99.999996 999
  161.152264 2.498109 24
  161.176073 1.259849 12
  162.11515 9.809071 97
  173.107325 2.529451 25
  174.11515 1.398536 13
  175.122975 18.712323 186
  187.122975 2.03719 20
  189.138625 2.690276 26
  201.138625 1.092495 10
  203.154275 2.794223 27
  215.154275 1.267456 12
  217.169925 3.569867 35
  225.138625 1.098072 10
  265.169925 5.543806 55
  281.201225 5.620671 56
  282.197817 1.062006 10
  295.193066 1.502441 15
  323.224366 45.639669 455
  324.208382 2.213299 22
  325.191054 1.299929 12
  337.238673 3.249291 32
  347.223023 1.460331 14
  355.212853 1.753167 17
  365.233588 33.230261 331
  383.244153 80.062339 799
//