ACCESSION: MSBNK-Eawag-EQ358556
RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-00kf-1980000000-13a8827cbc5c1b36a14f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0193 C4H2N- 1 64.0193 0.27
  66.0098 C2N3- 1 66.0098 0.75
  68.0255 C2H2N3- 1 68.0254 0.58
  90.0349 C6H4N- 1 90.0349 -0.03
  100.0193 C7H2N- 1 100.0193 0.57
  102.0349 C7H4N- 1 102.0349 0.17
  113.0273 C8H3N- 1 113.0271 2.14
  114.0351 C8H4N- 1 114.0349 1.38
  115.0302 C7H3N2- 1 115.0302 -0.01
  126.035 C9H4N- 1 126.0349 0.53
  127.0302 C8H3N2- 1 127.0302 0.14
  139.0302 C9H3N2- 1 139.0302 0.49
  140.0257 C8H2N3- 1 140.0254 1.64
  141.0459 C9H5N2- 1 141.0458 0.55
  142.041 C8H4N3- 1 142.0411 -0.36
  153.0332 C9H3N3- 1 153.0332 -0.3
  180.044 C10H4N4- 1 180.0441 -0.69
  188.0505 C14H6N- 1 188.0506 -0.33
  191.0616 C13H7N2- 1 191.0615 0.41
  213.046 C15H5N2- 1 213.0458 0.88
  214.0536 C15H6N2- 1 214.0536 -0.41
  215.0616 C15H7N2- 1 215.0615 0.55
  228.0696 C16H8N2- 1 228.0693 1.55
  239.0482 C16H5N3- 1 239.0489 -2.99
  240.0569 C16H6N3- 1 240.0567 0.62
  242.0725 C16H8N3- 1 242.0724 0.45
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  64.0193 85173.3 3
  66.0098 4225224 178
  68.0255 371826.4 15
  90.0349 93743.2 3
  100.0193 46730.1 1
  102.0349 12435631 526
  113.0273 55675.8 2
  114.0351 53139 2
  115.0302 550718.6 23
  126.035 488596.1 20
  127.0302 6112300.5 258
  139.0302 222115.6 9
  140.0257 150395.5 6
  141.0459 17093328 723
  142.041 602632.9 25
  153.0332 94304.6 3
  180.044 65709.3 2
  188.0505 416385.3 17
  191.0616 240677.9 10
  213.046 256751 10
  214.0536 266304.9 11
  215.0616 23602314 999
  228.0696 41846.6 1
  239.0482 78154.2 3
  240.0569 11943937 505
  242.0725 1633650.5 69
//