ACCESSION: MSBNK-EPA-ENTACT_AGILENT002042
RECORD_TITLE: Pirinixic acid; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-004i-0090000000-b6593aa4198d762d1946
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  34.969401 4.376917 43
  65.014522 5.901128 58
  169.077122 7.188568 71
  227.052267 2.081967 20
  248.059613 1.483334 14
  262.021119 1.077398 10
  278.052419 100 999
//