ACCESSION: MSBNK-EPA-ENTACT_AGILENT002222
RECORD_TITLE: Piragliatin; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-0002-0090000000-3b1c8232f30f1b6db8f4
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  34.969401 6.827279 68
  63.962449 1.185512 11
  81.034588 1.176651 11
  157.102274 3.289909 32
  199.112839 2.420168 24
  263.074739 3.866872 38
  299.051416 99.999998 999
  299.116307 1.939019 19
//