ACCESSION: MSBNK-EPA-ENTACT_AGILENT000300
RECORD_TITLE: 2,3,5-Triiodobenzoic acid; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 2,3,5-Triiodobenzoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₃I₃O₂
CH$EXACT_MASS: 499.7267083403
CH$SMILES: OC(=O)C1C=C(I)C=C(I)C=1I
CH$IUPAC: InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
CH$LINK: CAS 88-82-4
CH$LINK: INCHIKEY ZMZGFLUUZLELNE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:6948

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 20

MS$FOCUSED_ION: PRECURSOR_M/Z 498.7194318886
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-0900000000-7a774ebaf50ac0d96d49
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
126.905017 100.000002 999
454.729603 1.539002 15
//