ACCESSION: MSBNK-EPA-ENTACT_AGILENT001060
RECORD_TITLE: Letrozole; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Letrozole
CH$NAME: Letocor
CH$NAME: Letoripe
CH$NAME: Lerozole
CH$NAME: Femara
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₁N₅
CH$EXACT_MASS: 285.1014453879
CH$SMILES: N#CC1C=CC(=CC=1)C(C1C=CC(=CC=1)C#N)N1C=NC=N1
CH$IUPAC: InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
CH$LINK: CAS 112809-51-5
CH$LINK: CHEMSPIDER 3765
CH$LINK: INCHIKEY HPJKCIUCZWXJDR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3902

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 286.1087218396
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0006-0920000000-2c1d7bfa4ce92d10549e
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57.069877 1.110837 11
  163.054227 2.836123 28
  164.049476 1.142769 11
  164.062052 1.108774 11
  177.057301 7.515121 75
  188.049476 1.708493 17
  190.065126 99.999998 999
  215.060375 21.362872 213
  216.0682 6.081144 60
  217.076025 6.87714 68
//