ACCESSION: MSBNK-EPA-ENTACT_AGILENT001926
RECORD_TITLE: FR145237; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-015c-4983000000-6f9c124b6b089d9fe566
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  34.969401 21.29409 212
  41.998537 10.016933 100
  52.019273 2.154199 21
  91.055324 45.259851 452
  107.017676 2.282943 22
  107.050238 1.533168 15
  111.000701 1.825654 18
  116.037997 1.136199 11
  116.050573 7.232169 72
  118.066223 100.000003 999
  118.103751 1.7293 17
  130.066223 1.222732 12
  135.01259 10.677593 106
  146.022307 6.815244 68
  154.010994 4.967582 49
  161.017494 1.195032 11
  164.026763 2.396513 23
  167.018819 3.48179 34
  168.019233 2.787922 27
  172.002059 1.561798 15
  179.0051 2.425677 24
  233.084613 65.489312 654
  234.087313 1.1367 11
  241.042566 17.874887 178
  242.051534 1.134172 11
  243.059359 1.409529 14
  244.057944 1.626871 16
  251.062615 3.792279 37
  255.058216 6.367075 63
  257.075009 1.411686 14
  267.073928 6.140536 61
  268.054608 3.116286 31
  269.060803 9.58255 95
  271.06953 26.200285 261
  283.069986 1.464937 14
  291.057529 1.023895 10
  295.06953 1.775364 17
  343.082562 1.103615 11
  347.061472 2.19183 21
  360.117208 2.90848 29
  366.079862 1.324018 13
  379.053131 2.910864 29
  386.086777 20.325106 203
  393.002026 1.030206 10
  393.061171 22.962163 229
  402.057682 8.94575 89
  422.062768 4.619406 46
//