ACCESSION: MSBNK-EPA-ENTACT_AGILENT001174
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

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$SPLASH: splash10-0a4i-1930000000-65d9013be2aff630ea0b
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  41.998537 3.042709 30
  77.039674 27.694987 276
  92.050573 9.431291 94
  93.034588 23.403743 233
  102.034923 8.239137 82
  103.055324 6.269652 62
  106.042413 100.000002 999
  106.078799 1.472392 14
  107.050238 47.042775 469
  119.050238 22.444464 224
  120.045487 1.120588 11
  131.037662 24.767742 247
  132.042807 1.306396 13
  133.065888 3.197067 31
  134.037328 6.741928 67
  144.045487 9.39937 93
  160.076788 12.690181 126
  168.081873 1.825838 18
  172.076788 3.038418 30
  180.081873 6.271556 62
  186.092438 7.321936 73
  192.081873 4.30703 43
  194.061137 4.509863 45
  195.081539 6.113163 61
  196.076788 23.19613 231
  207.068962 2.880753 28
  208.076788 19.143274 191
  209.084613 12.626887 126
  210.068628 1.40505 14
  210.089758 5.737518 57
  220.076788 2.793079 27
  222.068628 1.093499 10
  223.076453 3.49178 34
  224.071702 1.100162 10
  225.079527 1.04708 10
  237.079527 2.730232 27
  238.087352 2.151313 21
  292.134302 30.539737 305
  296.108088 6.704926 66
  297.115913 10.80675 107
  298.121058 6.476906 64
  315.126477 5.890808 58
  316.134302 6.704106 66
  483.207802 9.6982 96
  501.218366 1.105557 11
//