MassBank Record: MSBNK-EPA-ENTACT_AGILENT001295
ACCESSION: MSBNK-EPA-ENTACT_AGILENT001295
RECORD_TITLE: SAR115740; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: SAR115740
CH$NAME: DTXSID1047366
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C24H17F2N3O
CH$EXACT_MASS: 401.1339685868
CH$SMILES: O=C(NC1C=C2C=CNC2=CC=1)C1=CC2=CC(F)=CC=C2N1CC1=CC(F)=CC=C1
CH$IUPAC: InChI=1S/C24H17F2N3O/c25-18-3-1-2-15(10-18)14-29-22-7-4-19(26)11-17(22)13-23(29)24(30)28-20-5-6-21-16(12-20)8-9-27-21/h1-13,27H,14H2,(H,28,30)
CH$LINK: INCHIKEY
OCSHTBUKRNOLMC-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:53316382
AC$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 402.1412450385
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-0a59-0900000000-9cd43c0cff6a2806b46a
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
83.028955 2.924545 29
104.049476 3.105207 31
107.028955 1.082083 10
109.044805 99.999995 999
109.088601 4.008319 40
109.101177 2.100289 20
131.060375 37.76107 377
132.0682 40.659639 406
132.113139 1.130928 11
133.076025 1.759322 17
134.040054 2.296374 22
136.055704 9.082192 90
148.055704 3.093 30
162.034968 9.394596 93
171.055289 3.06925 30
212.087004 1.811073 18
222.071354 1.200902 11
239.097903 6.617029 66
//
system version 2.2.8-SNAPSHOT