ACCESSION: MSBNK-EPA-ENTACT_AGILENT001421
RECORD_TITLE: SSR504734; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-05gj-0739000000-18c5607d89c9122bed2c
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  84.080776 1.431645 14
  91.054227 4.098065 40
  115.054227 1.338954 13
  129.069877 3.057015 30
  146.096426 1.659573 16
  157.101177 3.390624 33
  174.127726 100.000002 999
  206.981903 51.250807 511
  207.036446 1.305327 13
  380.102353 68.624938 685
  397.128902 69.652068 695
//