ACCESSION: MSBNK-Eawag-EQ358555
RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-014l-0690000000-38ba597054b02b136ab6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.0098 C2N3- 1 66.0098 0.6
  68.0254 C2H2N3- 1 68.0254 -0.16
  102.0349 C7H4N- 1 102.0349 0.07
  115.0302 C7H3N2- 1 115.0302 0.33
  118.03 C7H4NO- 1 118.0298 1.63
  126.0349 C9H4N- 1 126.0349 -0.02
  127.0302 C8H3N2- 1 127.0302 -0.09
  140.0252 C8H2N3- 1 140.0254 -1.5
  141.0458 C9H5N2- 1 141.0458 0.13
  142.041 C8H4N3- 1 142.0411 -0.36
  153.0331 C9H3N3- 1 153.0332 -1.28
  153.0459 C10H5N2- 1 153.0458 0.71
  155.049 C9H5N3- 1 155.0489 0.54
  180.044 C10H4N4- 1 180.0441 -0.69
  182.0598 C10H6N4- 1 182.0598 -0.14
  188.0506 C14H6N- 1 188.0506 0.14
  191.0612 C13H7N2- 1 191.0615 -1.47
  213.0461 C15H5N2- 1 213.0458 1.31
  214.0538 C15H6N2- 1 214.0536 0.67
  215.0616 C15H7N2- 1 215.0615 0.46
  217.0769 C15H9N2- 1 217.0771 -1.02
  228.0694 C16H8N2- 1 228.0693 0.63
  229.0773 C16H9N2- 1 229.0771 0.73
  240.0568 C16H6N3- 1 240.0567 0.25
  242.0724 C16H8N3- 1 242.0724 0.2
  253.0645 C17H7N3- 1 253.0645 -0.06
  256.0761 C16H8N4- 1 256.0754 2.71
  257.0837 C16H9N4- 1 257.0833 1.56
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  66.0098 3807117 80
  68.0254 323825.3 6
  102.0349 19794488 420
  115.0302 358776.2 7
  118.03 94963.7 2
  126.0349 689118 14
  127.0302 15718345 334
  140.0252 72557.8 1
  141.0458 11524061 245
  142.041 885618.8 18
  153.0331 147634.1 3
  153.0459 61788.9 1
  155.049 170647.9 3
  180.044 355893.5 7
  182.0598 199715.1 4
  188.0506 208414.5 4
  191.0612 163511.9 3
  213.0461 89820.6 1
  214.0538 106122.9 2
  215.0616 46983504 999
  217.0769 63123.9 1
  228.0694 272623 5
  229.0773 99011.2 2
  240.0568 13052828 277
  242.0724 14571907 309
  253.0645 55144.1 1
  256.0761 88339.5 1
  257.0837 47503.5 1
//