ACCESSION: MSBNK-Eawag-EQ358554
RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 284.0946
MS$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$SPLASH: splash10-00kf-0490000000-c3fc389848a06a012234
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.0098 C2N3- 1 66.0098 0.45
  68.0255 C2H2N3- 1 68.0254 1.17
  80.0255 C3H2N3- 1 80.0254 1.37
  102.0349 C7H4N- 1 102.0349 -0.03
  115.0302 C7H3N2- 1 115.0302 -0.19
  118.0298 C7H4NO- 1 118.0298 -0.57
  126.0349 C9H4N- 1 126.0349 0.06
  127.0302 C8H3N2- 1 127.0302 0.22
  141.0458 C9H5N2- 1 141.0458 0.13
  142.041 C8H4N3- 1 142.0411 -0.71
  153.0459 C10H5N2- 1 153.0458 0.45
  155.049 C9H5N3- 1 155.0489 0.8
  172.0523 C9H6N3O- 1 172.0516 3.69
  180.0443 C10H4N4- 1 180.0441 0.64
  181.0522 C10H5N4- 1 181.052 1
  182.0593 C10H6N4- 1 182.0598 -2.44
  199.0625 C10H7N4O- 1 199.0625 -0.12
  203.0613 C14H7N2- 1 203.0615 -1.04
  215.0616 C15H7N2- 1 215.0615 0.41
  217.0767 C15H9N2- 1 217.0771 -1.85
  227.0612 C16H7N2- 1 227.0615 -1.2
  228.0696 C16H8N2- 1 228.0693 1.15
  229.077 C16H9N2- 1 229.0771 -0.66
  230.0718 C15H8N3- 1 230.0724 -2.44
  240.0568 C16H6N3- 1 240.0567 0.16
  242.0725 C16H8N3- 1 242.0724 0.57
  253.0643 C17H7N3- 1 253.0645 -0.81
  255.08 C17H9N3- 1 255.0802 -0.65
  256.0759 C16H8N4- 1 256.0754 1.97
  256.0876 C17H10N3- 1 256.088 -1.72
  257.0837 C16H9N4- 1 257.0833 1.56
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  66.0098 3533896.2 48
  68.0255 197476 2
  80.0255 90465.5 1
  102.0349 27301748 376
  115.0302 84757.6 1
  118.0298 83265.9 1
  126.0349 990587.2 13
  127.0302 28925598 399
  141.0458 3991744 55
  142.041 1413768 19
  153.0459 183229 2
  155.049 181856.8 2
  172.0523 97631.8 1
  180.0443 380339.6 5
  181.0522 291112.6 4
  182.0593 469976.5 6
  199.0625 563944.5 7
  203.0613 210925.6 2
  215.0616 51727732 714
  217.0767 478750.9 6
  227.0612 89052.2 1
  228.0696 759541.7 10
  229.077 824672.3 11
  230.0718 76992.5 1
  240.0568 8734087 120
  242.0725 72350096 999
  253.0643 88624.9 1
  255.08 214463.3 2
  256.0759 541922.3 7
  256.0876 77167.5 1
  257.0837 625391.1 8
//