ACCESSION: MSBNK-EPA-ENTACT_AGILENT001170
RECORD_TITLE: Farglitazar; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-000i-2902000000-25e24a6b09f4114e7508
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  43.017841 28.973223 289
  83.049141 5.075774 50
  104.049476 11.216507 112
  105.033491 9.014993 90
  144.080776 4.764513 47
  186.09134 100.000003 999
  186.140302 3.586641 35
  186.161431 1.703312 17
  187.096485 2.325452 23
  194.096426 1.454402 14
  308.12812 2.05534 20
  315.12538 3.044699 30
  322.14377 32.567115 325
  483.206705 1.304638 13
  501.217269 2.447503 24
//