MassBank Record: MSBNK-EPA-ENTACT_AGILENT001419
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
//
system version 2.2.8-SNAPSHOT