ACCESSION: MSBNK-EPA-ENTACT_AGILENT002044
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

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$SPLASH: splash10-066r-1950000000-5eef09ed33d29c437966
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  71.990246 16.213265 161
  75.994366 9.230613 92
  77.038577 8.980968 89
  79.029075 1.072222 10
  79.054227 19.912598 198
  91.054227 2.490165 24
  93.069877 1.511738 15
  103.054227 9.486569 94
  105.069877 77.090838 770
  107.085527 1.658056 16
  115.005265 1.717983 17
  115.054227 3.167374 31
  117.069877 2.041873 20
  119.072951 1.124334 11
  119.085527 1.089035 10
  128.062052 1.804004 18
  129.069877 6.442888 64
  130.065126 7.245403 72
  131.081504 1.259227 12
  132.080776 2.396311 23
  134.096426 9.940153 99
  142.065126 4.816404 48
  143.072951 3.620334 36
  144.080776 20.210259 201
  145.088601 2.028067 20
  154.064474 3.118795 31
  155.058182 1.034923 10
  155.072951 2.829558 28
  156.080776 20.13055 201
  157.088601 6.764261 67
  158.096426 12.204639 121
  159.091675 1.08927 10
  167.068928 1.210338 12
  168.0682 5.924277 59
  169.076025 10.228403 102
  170.08385 2.498794 24
  171.091675 3.903561 38
  178.041316 2.502415 24
  181.073832 2.005598 20
  182.08385 2.522508 25
  183.091675 46.805597 467
  184.0995 4.825398 48
  185.107325 1.245272 12
  188.024324 1.35556 13
  188.052846 3.432205 34
  189.021402 2.071316 20
  189.048095 4.584208 45
  190.041316 3.325206 33
  192.055624 8.500428 84
  196.086924 5.373078 53
  198.102574 1.37932 13
  200.04027 1.910141 19
  203.036565 5.062656 50
  204.04439 8.799281 87
  207.068353 1.075149 10
  208.086924 2.580335 25
  212.026153 2.790871 27
  213.046554 3.073242 30
  214.054379 1.128407 11
  215.062205 16.030675 160
  217.052702 2.053152 20
  218.060527 1.021588 10
  219.068353 100.000003 999
  226.041803 2.040531 20
  227.051169 2.985432 29
  229.06682 3.605488 36
  230.047951 1.865387 18
  232.063602 1.968457 19
  242.074645 28.267222 282
  249.024773 4.384305 43
  262.020022 2.58798 25
  263.027847 1.822784 18
  278.051322 7.394254 73
//