MassBank Record: MSBNK-EPA-ENTACT_AGILENT001766
ACCESSION: MSBNK-EPA-ENTACT_AGILENT001766
RECORD_TITLE: AVE3295; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: AVE3295
CH$NAME: DTXSID5047372
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C25H22FN3O3S
CH$EXACT_MASS: 463.1365905209
CH$SMILES: CCC(NC(=O)C1C=C(F)C=CC=1NS(=O)(=O)C1=CC=CC2=CC=CN=C21)C1C=CC=CC=1
CH$IUPAC: InChI=1S/C25H22FN3O3S/c1-2-21(17-8-4-3-5-9-17)28-25(30)20-16-19(26)13-14-22(20)29-33(31,32)23-12-6-10-18-11-7-15-27-24(18)23/h3-16,21,29H,2H2,1H3,(H,28,30)
CH$LINK: CAS
478263-98-8
CH$LINK: INCHIKEY
VYUUPUMKBLIKJV-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:24852044
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$FOCUSED_ION: PRECURSOR_M/Z 464.1438669726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-014l-6290000000-237f0a1b206aa04211d5
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
91.054027 78.596393 785
91.08996 2.766995 27
91.107719 1.799447 17
119.085327 5.512887 55
128.049476 6.564212 65
129.057301 1.038734 10
134.096426 3.258537 32
137.026001 1.883889 18
138.034516 4.651911 46
154.05324 2.173402 21
192.011376 4.214501 42
210.021249 2.246462 22
264.06889 2.082447 20
265.076716 100 999
265.138053 4.475847 44
265.16072 2.134791 21
266.08117 1.259773 12
329.037925 2.327417 23
//