ACCESSION: MSBNK-EPA-ENTACT_AGILENT001169
RECORD_TITLE: Farglitazar; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Farglitazar
CH$NAME: DTXSID1047310
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₄H₃₀N₂O₅
CH$EXACT_MASS: 546.2154720833
CH$SMILES: CC1OC(=NC=1CCOC1=CC=C(CC(NC2=CC=CC=C2C(=O)C2C=CC=CC=2)C(O)=O)C=C1)C1C=CC=CC=1
CH$IUPAC: InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)
CH$LINK: CAS 196808-45-4
CH$LINK: INCHIKEY ZZCHHVUQYRMYLW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:170364

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$FOCUSED_ION: PRECURSOR_M/Z 547.222748535
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0002-0203090000-73f886b3af51c05a0ce4
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  43.017841 1.412321 14
  105.033491 1.08817 10
  186.09134 27.282689 272
  308.12812 1.017274 10
  322.14377 31.856996 318
  350.138685 8.537553 85
  397.191054 1.879567 18
  501.217269 20.322017 203
  547.222749 100.000004 999
//