MassBank Record: MSBNK-EPA-ENTACT_AGILENT001422
ACCESSION: MSBNK-EPA-ENTACT_AGILENT001422
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
MS$FOCUSED_ION: PRECURSOR_M/Z 395.1143491334
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-001i-9200000000-1130f8b14f5f6dab389c
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
34.969401 100 999
34.993866 1.597117 15
41.998537 2.037643 20
77.039674 6.113695 61
104.050573 15.958662 159
109.077122 2.727439 27
132.045487 2.868052 28
137.072037 4.279012 42
145.027058 4.674063 46
215.118987 1.756504 17
235.043891 2.936359 29
236.051716 3.10819 31
256.058431 1.260313 12
275.055204 1.26702 12
//