ACCESSION: MSBNK-EPA-ENTACT_AGILENT002221
RECORD_TITLE: Piragliatin; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Piragliatin
CH$NAME: DTXSID3048520
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₀ClN₃O₄S
CH$EXACT_MASS: 421.0863045894
CH$SMILES: CS(=O)(=O)C1=CC=C(C=C1Cl)C(CC1CC(=O)CC1)C(=O)NC1C=NC=CN=1
CH$IUPAC: InChI=1S/C19H20ClN3O4S/c1-28(26,27)17-5-3-13(10-16(17)20)15(9-12-2-4-14(24)8-12)19(25)23-18-11-21-6-7-22-18/h3,5-7,10-12,15H,2,4,8-9H2,1H3,(H,22,23,25)
CH$LINK: CAS 625114-41-2
CH$LINK: INCHIKEY XEANIURBPHCHMG-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10432339

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$FOCUSED_ION: PRECURSOR_M/Z 420.0790281377
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-053r-9710000000-1a01579c71bfa46463ac
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  34.969401 98.707189 986
  34.996094 1.534356 15
  57.034588 2.887202 28
  63.962449 48.047129 479
  78.985924 9.918581 99
  80.025421 1.167327 11
  81.033246 13.638343 136
  94.040221 10.800888 107
  95.048896 6.754167 67
  98.931301 1.048588 10
  107.048896 1.33222 13
  109.065888 4.211637 42
  117.070974 4.277718 42
  131.086624 13.798824 137
  137.016351 1.230682 12
  154.009399 1.034273 10
  155.015881 2.849791 28
  156.094449 2.550849 25
  157.102274 99.999999 999
  157.147213 1.41151 14
  184.088021 3.374766 33
  199.063225 1.544108 15
  199.112839 18.231264 182
  200.082936 1.453344 14
  200.978251 7.24302 72
  201.984734 2.340007 23
  202.993902 4.989483 49
  237.068781 1.407815 14
  263.073396 5.837202 58
  269.005316 1.021507 10
  284.028792 1.740563 17
  299.051416 6.660037 66
//