ACCESSION: MSBNK-EPA-ENTACT_AGILENT002041
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 324.0568016051
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-0093000000-b1f26f102560508627d9
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  183.091675 1.695454 16
  196.086924 1.027246 10
  215.062205 3.087273 30
  219.068353 18.832902 188
  242.074645 12.190702 121
  263.027847 1.448524 14
  278.051322 99.999997 999
  306.046237 40.683445 406
  324.056802 14.630292 146
//