MassBank Record: MSBNK-EPA-ENTACT_AGILENT001549
ACCESSION: MSBNK-EPA-ENTACT_AGILENT001549
RECORD_TITLE: AVE9423; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: AVE9423
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C23H12Cl2F2N2O5
CH$EXACT_MASS: 504.0091333291
CH$SMILES: OC(=O)C1=CC=CC=C1N1C=C(C(=O)C2C=C(NC3C(Cl)=CC(F)=CC=3F)C(Cl)=CC1=2)C(O)=O
CH$IUPAC: InChI=1S/C23H12Cl2F2N2O5/c24-14-8-19-12(7-17(14)28-20-15(25)5-10(26)6-16(20)27)21(30)13(23(33)34)9-29(19)18-4-2-1-3-11(18)22(31)32/h1-9,28H,(H,31,32)(H,33,34)
CH$LINK: CAS
862243-29-6
CH$LINK: INCHIKEY
OEMJXSVJXPIFMA-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:24798733
AC$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 505.0164097808
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-000i-0000900000-9e48219707244715173c
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
161.99166 1.162626 11
225.033491 1.824938 18
253.02938 1.218476 12
343.068433 1.916307 19
352.054654 1.323182 13
378.036598 4.508552 45
406.031513 3.335049 33
413.005451 2.289433 22
441.000366 2.666464 26
443.016016 8.551836 85
459.01093 9.550617 95
468.99528 2.956584 29
487.005845 100 999
488.01367 1.97098 19
//