ACCESSION: MSBNK-Eawag-EQ358559
RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 180; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 284.0946
MS$FOCUSED_ION: PRECURSOR_M/Z 284.0942
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$SPLASH: splash10-014i-9100000000-d1757f8c218d5dcc4809
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.45
  64.0193 C4H2N- 1 64.0193 0.43
  66.0098 C2N3- 1 66.0098 0.6
  68.0255 C2H2N3- 1 68.0254 1.17
  74.0038 C5N- 1 74.0036 1.99
  88.0192 C6H2N- 1 88.0193 -0.83
  89.0145 C5HN2- 1 89.0145 0.32
  90.035 C6H4N- 1 90.0349 0.41
  102.0349 C7H4N- 1 102.0349 -0.32
  113.0273 C8H3N- 1 113.0271 1.44
  114.0349 C8H4N- 1 114.0349 -0.29
  115.0301 C7H3N2- 1 115.0302 -0.54
  139.0303 C9H3N2- 1 139.0302 0.64
  141.0454 C9H5N2- 1 141.0458 -2.71
  238.0412 C16H4N3- 1 238.0411 0.75
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.0036 544516.7 244
  64.0193 328199.2 147
  66.0098 2220794.5 999
  68.0255 747865.3 336
  74.0038 75954.8 34
  88.0192 56776.2 25
  89.0145 45723.6 20
  90.035 134847 60
  102.0349 41231.1 18
  113.0273 66729.5 30
  114.0349 49569.2 22
  115.0301 153922.5 69
  139.0303 241597 108
  141.0454 49801.5 22
  238.0412 63393.8 28
//