ACCESSION: MSBNK-Eawag-EQ358504
RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3585

CH$NAME: Letrozole
CH$NAME: 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₁N₅
CH$EXACT_MASS: 285.10145
CH$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 C08163
CH$LINK: PUBCHEM CID:3902
CH$LINK: INCHIKEY HPJKCIUCZWXJDR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3765
CH$LINK: COMPTOX DTXSID4023202

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 35000
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 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

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 1.9.6

PK$SPLASH: splash10-0006-0950000000-303d99867511fe3a013b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  163.0539 C13H7+ 1 163.0542 -1.94
  166.0652 C12H8N+ 1 166.0651 0.45
  177.0573 C13H7N+ 1 177.0573 0.11
  189.0571 C14H7N+ 1 189.0573 -1.01
  190.0651 C14H8N+ 1 190.0651 -0.4
  191.0602 C13H7N2+ 1 191.0604 -0.97
  193.0523 C13H7NO+ 1 193.0522 0.39
  202.0525 C14H6N2+ 1 202.0525 -0.3
  208.0758 C14H10NO+ 1 208.0757 0.43
  215.0604 C15H7N2+ 1 215.0604 0.21
  216.0683 C15H8N2+ 1 216.0682 0.37
  217.0761 C15H9N2+ 1 217.076 0.25
  218.0712 C14H8N3+ 1 218.0713 -0.25
  235.0865 C15H11N2O+ 1 235.0866 -0.3
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  163.0539 727880.4 2
  166.0652 346099 1
  177.0573 11901596 42
  189.0571 1233100.8 4
  190.0651 280192736 999
  191.0602 494989 1
  193.0523 284611.3 1
  202.0525 1325867.5 4
  208.0758 19951130 71
  215.0604 57521944 205
  216.0683 20393494 72
  217.0761 74197576 264
  218.0712 3080084 10
  235.0865 1812165.5 6
//