ACCESSION: MSBNK-Eawag-EQ358553
RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0006-0390000000-dbc68fd6017abe6e8adc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.0098 C2N3- 1 66.0098 0.45
  68.0255 C2H2N3- 1 68.0254 1.75
  80.0255 C3H2N3- 1 80.0254 1.37
  102.0349 C7H4N- 1 102.0349 0.07
  126.0348 C9H4N- 1 126.0349 -0.74
  127.0302 C8H3N2- 1 127.0302 0.14
  141.0458 C9H5N2- 1 141.0458 -0.3
  142.041 C8H4N3- 1 142.0411 -0.5
  153.0459 C10H5N2- 1 153.0458 0.45
  155.049 C9H5N3- 1 155.0489 0.8
  156.0568 C9H6N3- 1 156.0567 0.32
  180.0439 C10H4N4- 1 180.0441 -1.47
  181.0522 C10H5N4- 1 181.052 1
  182.0597 C10H6N4- 1 182.0598 -0.3
  199.0626 C10H7N4O- 1 199.0625 0.48
  203.0616 C14H7N2- 1 203.0615 0.53
  215.0615 C15H7N2- 1 215.0615 0.04
  217.0773 C15H9N2- 1 217.0771 0.87
  227.0614 C16H7N2- 1 227.0615 -0.45
  228.0694 C16H8N2- 1 228.0693 0.32
  229.0771 C16H9N2- 1 229.0771 0.08
  230.0719 C15H8N3- 1 230.0724 -1.92
  240.0566 C16H6N3- 1 240.0567 -0.46
  242.0725 C16H8N3- 1 242.0724 0.41
  253.0646 C17H7N3- 1 253.0645 0.06
  254.0716 C17H8N3- 1 254.0724 -3.23
  255.0797 C17H9N3- 1 255.0802 -1.87
  256.0753 C16H8N4- 1 256.0754 -0.41
  256.0881 C17H10N3- 1 256.088 0.31
  257.0833 C16H9N4- 1 257.0833 0
  282.0783 C17H8N5- 1 282.0785 -0.63
  283.0862 C17H9N5- 1 283.0863 -0.47
  284.0941 C17H10N5- 1 284.0942 -0.1
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  66.0098 2071558.9 16
  68.0255 157668 1
  80.0255 211846.5 1
  102.0349 25118422 194
  126.0348 608253.9 4
  127.0302 29493330 227
  141.0458 1167088.6 9
  142.041 1671825.1 12
  153.0459 443621 3
  155.049 222665.8 1
  156.0568 409838.6 3
  180.0439 291163 2
  181.0522 896451.9 6
  182.0597 408335.7 3
  199.0626 2347435.5 18
  203.0616 990386.9 7
  215.0615 12768630 98
  217.0773 484094.2 3
  227.0614 172015 1
  228.0694 1026087 7
  229.0771 3519839.2 27
  230.0719 186574.5 1
  240.0566 1488104.4 11
  242.0725 129258416 999
  253.0646 252751.1 1
  254.0716 338764.6 2
  255.0797 481765.3 3
  256.0753 712689.2 5
  256.0881 607901.5 4
  257.0833 4084834.8 31
  282.0783 286220.3 2
  283.0862 301862.7 2
  284.0941 6463432.5 49
//