ACCESSION: MSBNK-Eawag-EQ00358507
RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3585
CH$NAME: Letrozole
CH$NAME: 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H11N5
CH$EXACT_MASS: 285.1014454
CH$SMILES: C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3
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$LINK: CHEBI 6413
CH$LINK: KEGG D00964
CH$LINK: PUBCHEM CID:3902
CH$LINK: INCHIKEY HPJKCIUCZWXJDR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3765
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-313
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.301 min
MS$FOCUSED_ION: BASE_PEAK 286.1083
MS$FOCUSED_ION: PRECURSOR_M/Z 286.1087
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-01ox-0920000000-7a83c5139e26826b9fc5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 -0.19
  90.0336 C6H4N+ 1 90.0338 -2.11
  115.0545 C9H7+ 1 115.0542 2.11
  140.0493 C10H6N+ 1 140.0495 -1.03
  150.0461 C12H6+ 1 150.0464 -2.18
  153.0573 C11H7N+ 1 153.0573 -0.01
  162.047 C13H6+ 1 162.0464 3.75
  163.0541 C13H7+ 1 163.0542 -0.94
  164.049 C12H6N+ 1 164.0495 -3.04
  175.0417 C13H5N+ 1 175.0417 0.12
  177.0571 C13H7N+ 1 177.0573 -1.07
  188.0493 C14H6N+ 1 188.0495 -1.07
  190.065 C14H8N+ 1 190.0651 -0.8
  202.0774 C16H10+ 1 202.0777 -1.52
  215.0603 C15H7N2+ 1 215.0604 -0.24
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  63.0229 1799736.5 40
  90.0336 2090950 46
  115.0545 1625870.5 36
  140.0493 13905267 309
  150.0461 4145244.2 92
  153.0573 2326872.8 51
  162.047 2129316.5 47
  163.0541 32311418 718
  164.049 15233688 338
  175.0417 814446.8 18
  177.0571 8154591.5 181
  188.0493 18043712 401
  190.065 44900696 999
  202.0774 21959950 488
  215.0603 24664872 548
//
