ACCESSION: MSBNK-EPA-ENTACT_AGILENT002073
RECORD_TITLE: Enadoline; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Enadoline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₄H₃₂N₂O₃
CH$EXACT_MASS: 396.2412929025
CH$SMILES: CN(C1CCC2(CC1N1CCCC1)CCCO2)C(=O)CC1C=CC=C2OC=CC2=1
CH$IUPAC: InChI=1S/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3
CH$LINK: CAS 124378-77-4
CH$LINK: INCHIKEY JMBYBVLCYODBJQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:60768

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$FOCUSED_ION: PRECURSOR_M/Z 397.2485693542
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-014i-4900000000-f63affb23a8a14f00955
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  32.049476 1.782166 17
  41.038577 1.334267 13
  43.017841 1.511755 15
  43.054227 2.693151 26
  67.054227 17.528827 175
  69.033491 11.763374 117
  71.049141 23.495789 234
  79.054227 2.382977 23
  81.069877 1.961798 19
  91.054227 17.761443 177
  93.069877 7.770166 77
  95.049141 8.185325 81
  95.085527 6.298028 62
  97.064791 2.015395 20
  109.064791 1.340143 13
  109.088601 1.954853 19
  109.101177 5.185391 51
  119.085527 4.712261 47
  122.096426 1.74306 17
  131.049141 30.165059 301
  137.096091 45.068408 450
  140.10699 1.151063 11
  150.127726 3.313948 33
  168.138291 100.000003 999
  168.187252 4.076826 40
  190.086255 4.158857 41
  326.17507 21.22456 212
//