ACCESSION: MSBNK-EPA-ENTACT_AGILENT001061
RECORD_TITLE: Letrozole; ESI-QTOF; MS2; CE: 20; [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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 284.0941689362
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0006-0390000000-3094bc816c7bb6a9c29c
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  66.009771 1.657088 16
  102.034923 19.669447 196
  127.030172 24.852151 248
  142.041071 1.818568 18
  181.05197 3.409347 34
  203.061472 1.066214 10
  215.061472 6.930143 69
  229.077122 3.164484 31
  240.056721 1.158688 11
  242.072371 100.000004 999
  243.080196 1.148288 11
  256.088021 1.110155 11
  257.08327 3.741646 37
  284.094169 21.648178 216
//