ACCESSION: MSBNK-Eawag-EQ358552
RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-001i-0190000000-dfcab9af789387521571
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.0097 C2N3- 1 66.0098 -0.31
  102.0349 C7H4N- 1 102.0349 -0.52
  127.0302 C8H3N2- 1 127.0302 -0.17
  141.0459 C9H5N2- 1 141.0458 0.34
  142.0411 C8H4N3- 1 142.0411 0.14
  153.0459 C10H5N2- 1 153.0458 0.18
  156.0566 C9H6N3- 1 156.0567 -0.71
  181.052 C10H5N4- 1 181.052 0.28
  199.0626 C10H7N4O- 1 199.0625 0.28
  203.0615 C14H7N2- 1 203.0615 0.34
  215.0616 C15H7N2- 1 215.0615 0.6
  217.0771 C15H9N2- 1 217.0771 0.04
  228.0695 C16H8N2- 1 228.0693 0.76
  229.0771 C16H9N2- 1 229.0771 -0.31
  230.0729 C15H8N3- 1 230.0724 2.21
  242.0725 C16H8N3- 1 242.0724 0.66
  254.0721 C17H8N3- 1 254.0724 -0.95
  255.0801 C17H9N3- 1 255.0802 -0.38
  256.0879 C17H10N3- 1 256.088 -0.43
  257.0832 C16H9N4- 1 257.0833 -0.12
  282.0789 C17H8N5- 1 282.0785 1.21
  283.0871 C17H9N5- 1 283.0863 2.53
  284.0942 C17H10N5- 1 284.0942 0.22
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  66.0097 538520.2 3
  102.0349 10132188 69
  127.0302 13769454 94
  141.0459 340987.2 2
  142.0411 1084594.4 7
  153.0459 793727.2 5
  156.0566 610883.3 4
  181.052 994467 6
  199.0626 3114026.8 21
  203.0615 1507311.4 10
  215.0616 522630.1 3
  217.0771 208838.8 1
  228.0695 645850.5 4
  229.0771 3918738 26
  230.0729 354466.2 2
  242.0725 62718024 431
  254.0721 467576.7 3
  255.0801 535896.3 3
  256.0879 2971910.5 20
  257.0832 5848629 40
  282.0789 204539.9 1
  283.0871 289314 1
  284.0942 145174336 999
//