ACCESSION: MSBNK-EPA-ENTACT_AGILENT002045
RECORD_TITLE: Pirinixic acid; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Pirinixic acid
CH$NAME: DTXSID4020290
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₄ClN₃O₂S
CH$EXACT_MASS: 323.0495251534
CH$SMILES: CC1C(=CC=CC=1C)NC1C=C(Cl)N=C(N=1)SCC(O)=O
CH$IUPAC: InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
CH$LINK: CAS 50892-23-4
CH$LINK: INCHIKEY SZRPDCCEHVWOJX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5694

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

MS$FOCUSED_ION: PRECURSOR_M/Z 322.0422487017
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-0090000000-1357fb6b0eafa72822e3
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  169.077122 1.343656 13
  248.059613 5.402365 53
  278.052419 100.000001 999
  322.042249 2.629659 26
//