MassBank Record: MSBNK-EPA-ENTACT_AGILENT000653

Tetrac; ESI-QTOF; MS2; CE: 10; [M-H]-

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ACCESSION: MSBNK-EPA-ENTACT_AGILENT000653
RECORD_TITLE: Tetrac; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

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CH$NAME: Tetrac
CH$NAME: DTXSID5048186
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₈I₄O₄
CH$EXACT_MASS: 747.6601307444
CH$SMILES: OC1C(I)=CC(=CC=1I)OC1=C(I)C=C(CC(O)=O)C=C1I
CH$IUPAC: InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)
CH$LINK: CAS 67-30-1
CH$LINK: INCHIKEY PPJYSSNKSXAVDB-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:65552

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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 10

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MS$FOCUSED_ION: PRECURSOR_M/Z 746.6528542927
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

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PK$SPLASH: splash10-004i-0900010400-de911793bb19157c9cca
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  126.905017 99.999998 999
  447.846264 2.732355 27
  574.750732 11.052398 110
  575.758557 4.988374 49
  702.663025 28.958769 289
  746.652854 23.955623 239
//