ACCESSION: MSBNK-Eawag-EQ358557
RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-00kf-3940000000-e01d63313ef1cfa7477a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -1.05
  64.0193 C4H2N- 1 64.0193 0.43
  66.0098 C2N3- 1 66.0098 0.45
  68.0255 C2H2N3- 1 68.0254 0.43
  88.0193 C6H2N- 1 88.0193 0.77
  90.035 C6H4N- 1 90.0349 1.08
  100.0194 C7H2N- 1 100.0193 1.67
  102.0349 C7H4N- 1 102.0349 -0.22
  113.0272 C8H3N- 1 113.0271 1.08
  114.0349 C8H4N- 1 114.0349 -0.46
  115.0302 C7H3N2- 1 115.0302 0.51
  126.035 C9H4N- 1 126.0349 0.38
  127.0303 C8H3N2- 1 127.0302 1.25
  139.0303 C9H3N2- 1 139.0302 0.71
  140.0253 C8H2N3- 1 140.0254 -1.08
  141.0459 C9H5N2- 1 141.0458 0.34
  142.0411 C8H4N3- 1 142.0411 0.28
  153.0335 C9H3N3- 1 153.0332 1.66
  188.0504 C14H6N- 1 188.0506 -0.87
  213.0459 C15H5N2- 1 213.0458 0.46
  214.0543 C15H6N2- 1 214.0536 2.96
  215.0615 C15H7N2- 1 215.0615 0.18
  238.0412 C16H4N3- 1 238.0411 0.59
  239.0487 C16H5N3- 1 239.0489 -0.78
  240.0568 C16H6N3- 1 240.0567 0.25
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  50.0036 184949.1 27
  64.0193 156464.8 22
  66.0098 3728842.8 545
  68.0255 588147.9 86
  88.0193 44758.9 6
  90.035 84840.2 12
  100.0194 72035.3 10
  102.0349 2844651.5 416
  113.0272 294003.2 43
  114.0349 447637.5 65
  115.0302 565259.6 82
  126.035 72719.2 10
  127.0303 327744.8 47
  139.0303 408374.7 59
  140.0253 59041.5 8
  141.0459 6827879 999
  142.0411 68717 10
  153.0335 54447 7
  188.0504 175737.5 25
  213.0459 870566.4 127
  214.0543 152363.2 22
  215.0615 1558103.1 227
  238.0412 273306.9 39
  239.0487 171228.4 25
  240.0568 2884931.2 422
//