ACCESSION: MSBNK-EPA-ENTACT_AGILENT001171
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 545.2081956316
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0pb9-0583390000-3dce6fee394c686454b9
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  77.039674 2.484434 24
  92.050573 1.398137 13
  93.034588 2.629689 26
  106.042413 20.770952 207
  107.050238 22.190852 221
  119.050238 1.056287 10
  131.037662 9.54534 95
  134.037328 1.311799 13
  144.045487 2.556958 25
  180.079193 1.958615 19
  192.081873 1.85609 18
  196.076788 6.601244 65
  204.081873 1.716713 17
  207.068962 2.402987 24
  208.076788 63.433884 633
  209.084613 3.475713 34
  210.092438 1.299429 12
  223.076453 1.455856 14
  292.134302 30.164882 301
  293.139447 1.000389 9
  297.115913 1.270328 12
  298.123738 1.227301 12
  315.126477 19.73345 197
  316.134302 21.575024 215
  320.129217 2.225872 22
  423.171416 6.709407 67
  483.135031 1.788369 17
  483.207802 38.636153 385
  484.204393 1.50925 15
  501.08808 1.078293 10
  501.124466 1.947243 19
  501.218366 100.000002 999
  545.208196 7.004321 69
//