ACCESSION: MSBNK-EPA-ENTACT_AGILENT001925
RECORD_TITLE: FR145237; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-0230-0013890000-69a469df9242ce2eb632
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  118.066223 2.809441 28
  271.068843 12.764539 127
  360.116066 40.14136 401
  421.058278 1.055561 10
  422.06391 99.999998 999
  422.142462 1.68805 16
  423.064325 1.003388 10
  513.118686 43.307474 432
  533.124914 63.172839 631
//