MassBank Record: MSBNK-EPA-ENTACT_AGILENT001421
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
//