ACCESSION: MSBNK-Eawag-EQ358558
RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-014i-9410000000-83b93aed0756bd41adaf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.05
  64.0193 C4H2N- 1 64.0193 0.58
  66.0098 C2N3- 1 66.0098 0.45
  68.0255 C2H2N3- 1 68.0254 0.73
  74.0037 C5N- 1 74.0036 0.91
  88.0194 C6H2N- 1 88.0193 0.88
  89.0145 C5HN2- 1 89.0145 -0.58
  90.0348 C6H4N- 1 90.0349 -1.92
  102.0349 C7H4N- 1 102.0349 -0.42
  113.0272 C8H3N- 1 113.0271 1.08
  114.0349 C8H4N- 1 114.0349 -0.29
  115.0302 C7H3N2- 1 115.0302 0.25
  139.0302 C9H3N2- 1 139.0302 0.2
  141.0458 C9H5N2- 1 141.0458 -0.08
  213.0457 C15H5N2- 1 213.0458 -0.52
  238.0411 C16H4N3- 1 238.0411 0.21
  240.0568 C16H6N3- 1 240.0567 0.41
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.0036 376000.2 121
  64.0193 376903.7 122
  66.0098 3079655.2 999
  68.0255 763147 247
  74.0037 69919.9 22
  88.0194 139771.3 45
  89.0145 50986.1 16
  90.0348 279550.5 90
  102.0349 471070.4 152
  113.0272 185283.8 60
  114.0349 407030.3 132
  115.0302 356509 115
  139.0302 453812.2 147
  141.0458 822400.3 266
  213.0457 298704.6 96
  238.0411 208830.6 67
  240.0568 165883.2 53
//