ACCESSION: MSBNK-EPA-ENTACT_AGILENT001063
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

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$SPLASH: splash10-0gbc-0790000000-2b723b83b141dd070e28
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  40.006697 1.121802 11
  41.014522 2.024389 20
  66.009771 10.144286 101
  102.034923 58.873757 588
  126.034923 1.997587 19
  127.030172 39.369296 393
  141.045822 31.262284 312
  142.041071 1.912665 19
  215.061472 99.999998 999
  216.069297 1.272515 12
  240.056721 30.377183 303
  242.072371 38.779054 387
//