ACCESSION: MSBNK-EPA-ENTACT_AGILENT001419
RECORD_TITLE: SSR504734; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: SSR504734
CH$NAME: DTXSID3047348
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₀ClF₃N₂O
CH$EXACT_MASS: 396.1216255851
CH$SMILES: O=C(NC(C1CCCCN1)C1C=CC=CC=1)C1=CC=CC(=C1Cl)C(F)(F)F
CH$IUPAC: InChI=1S/C20H20ClF3N2O/c21-17-14(9-6-10-15(17)20(22,23)24)19(27)26-18(13-7-2-1-3-8-13)16-11-4-5-12-25-16/h1-3,6-10,16,18,25H,4-5,11-12H2,(H,26,27)
CH$LINK: CAS 742693-38-5
CH$LINK: INCHIKEY MEZRZVWPLXVLSO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9954540

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$FOCUSED_ION: PRECURSOR_M/Z 397.1289020368
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-05fr-3940000000-c1b374c2a31a48b326d8
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  55.054227 1.228508 12
  56.049476 1.506736 15
  70.065126 1.883027 18
  79.054227 2.028993 20
  82.065126 3.071298 30
  83.072951 2.461244 24
  84.080776 4.869917 48
  91.054227 33.176192 331
  96.080776 5.646847 56
  115.054227 6.680248 66
  117.069877 1.761285 17
  119.072951 1.016849 10
  128.062052 1.662765 16
  129.069877 24.560098 245
  131.085527 2.225696 22
  132.080776 1.316153 13
  142.077702 1.031465 10
  146.096426 17.799496 177
  157.101177 2.024732 20
  174.127726 99.999998 999
  178.986989 7.193347 71
  206.980761 71.155238 710
  207.035303 3.203278 32
  207.055289 1.767933 17
//