MassBank Record: MSBNK-AGILENT-AG000058

2,4,5-T / 2,4,5-Trichlorophenoxyacetic acid; ESI-QTOF; MS2; CE: 40; [M-H]-

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ACCESSION: MSBNK-AGILENT-AG000058
RECORD_TITLE: 2,4,5-T / 2,4,5-Trichlorophenoxyacetic acid; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.02.17
AUTHORS: Rennie E, McEachran A, Agilent Technologies
LICENSE: CC BY

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CH$NAME: 2,4,5-T / 2,4,5-Trichlorophenoxyacetic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₅Cl₃O₃
CH$EXACT_MASS: 253.93043
CH$SMILES: OC(=O)COC1C=C(Cl)C(Cl)=CC=1Cl
CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)
CH$LINK: CAS 93-76-5
CH$LINK: CHEMSPIDER 1435
CH$LINK: INCHIKEY SMYMJHWAQXWPDB-UHFFFAOYSA-N

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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 40

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MS$FOCUSED_ION: PRECURSOR_M/Z 252.9231507047
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

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PK$SPLASH: splash10-0a4i-0900000000-e0bdb8d297c125d148a7
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  94.969401 1.293091 12
  122.964316 7.192989 71
  158.940994 100 999
  194.917671 29.599801 295
//