ACCESSION: MSBNK-EPA-ENTACT_AGILENT001928
RECORD_TITLE: FR145237; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: FR145237
CH$NAME: DTXSID6048171
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₀H₂₂ClF₃N₂O₂
CH$EXACT_MASS: 534.1321902712
CH$SMILES: CC1=CC2C(C3C=CC(Cl)=CC=3)=C(CN(CC3C=CC=CC=3)C(=O)NC3C(F)=CC(F)=CC=3F)OC=2C=C1
CH$IUPAC: InChI=1S/C30H22ClF3N2O2/c1-18-7-12-26-23(13-18)28(20-8-10-21(31)11-9-20)27(38-26)17-36(16-19-5-3-2-4-6-19)30(37)35-29-24(33)14-22(32)15-25(29)34/h2-15H,16-17H2,1H3,(H,35,37)
CH$LINK: CAS 146011-65-6
CH$LINK: INCHIKEY GJRPAGNTTAPJCC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9850056

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$FOCUSED_ION: PRECURSOR_M/Z 533.1249138195
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0229-0148900000-9d1f437c8584fd52a9b5
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  41.998537 2.084442 20
  91.055324 5.611421 56
  118.066223 20.726263 207
  164.026763 1.264534 12
  168.014755 1.448082 14
  233.084613 3.553586 35
  241.042566 3.687147 36
  255.058216 1.737121 17
  268.053465 2.6085 26
  269.06129 7.677502 76
  271.068843 34.975924 349
  333.105166 1.113806 11
  360.116066 83.059359 829
  361.120959 1.258869 12
  379.058097 1.244877 12
  386.08792 9.672826 96
  393.061171 2.703216 27
  402.057682 3.469615 34
  422.06391 100.000001 999
  422.142462 1.525 15
  423.06945 1.576361 15
  470.114015 1.313948 13
  493.112457 1.062783 10
  513.118686 11.795869 117
//