ACCESSION: MSBNK-EPA-ENTACT_AGILENT002043
RECORD_TITLE: Pirinixic acid; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0159-9210000000-4ac21764898a4067a86a
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  34.969401 69.573158 695
  34.996094 1.206877 12
  41.998537 3.759904 37
  46.996094 4.70625 47
  57.975693 30.943936 309
  57.993452 1.052984 10
  64.006697 7.048452 70
  65.014522 100.000001 999
  65.043045 1.690663 16
  71.991343 5.634302 56
  90.009771 3.372152 33
  130.066223 8.443151 84
  145.077122 8.106975 80
  154.055477 1.327368 13
  168.069297 1.523074 15
  169.077122 32.638019 326
  181.077122 1.029703 10
  194.072371 2.587943 25
  196.088021 3.475906 34
  208.088021 1.450945 14
  226.044442 2.666246 26
  227.050726 2.93022 29
  248.006812 2.689172 26
  262.021119 15.031619 150
  278.052419 4.324018 43
//