ACCESSION: MSBNK-Eawag-EQ00358508
RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3585
CH$NAME: Letrozole
CH$NAME: 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H11N5
CH$EXACT_MASS: 285.1014454
CH$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 D00964
CH$LINK: PUBCHEM CID:3902
CH$LINK: INCHIKEY HPJKCIUCZWXJDR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3765
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-313
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 5.301 min
MS$FOCUSED_ION: BASE_PEAK 286.1083
MS$FOCUSED_ION: PRECURSOR_M/Z 286.1087
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 3.15.1.1
PK$SPLASH: splash10-03dr-1910000000-2194c2140a500d191b1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0228 C5H3+ 1 63.0229 -1.46
  64.0183 C4H2N+ 1 64.0182 2.35
  87.023 C7H3+ 1 87.0229 0.93
  88.0184 C6H2N+ 1 88.0182 2.81
  89.0386 C7H5+ 1 89.0386 0.12
  90.034 C6H4N+ 1 90.0338 1.7
  113.0385 C9H5+ 1 113.0386 -0.55
  114.0342 C8H4N+ 1 114.0338 3.02
  115.0544 C9H7+ 1 115.0542 1.18
  126.0465 C10H6+ 1 126.0464 0.47
  137.0385 C11H5+ 1 137.0386 -0.29
  138.0342 C10H4N+ 1 138.0338 2.82
  139.0544 C11H7+ 1 139.0542 1.35
  140.0494 C10H6N+ 1 140.0495 -0.27
  150.0462 C12H6+ 1 150.0464 -1.37
  162.0468 C13H6+ 1 162.0464 2.24
  163.0543 C13H7+ 1 163.0542 0.46
  164.0492 C12H6N+ 1 164.0495 -1.65
  175.0418 C13H5N+ 1 175.0417 1.08
  177.058 C13H7N+ 1 177.0573 4.01
  188.0494 C14H6N+ 1 188.0495 -0.42
  190.065 C14H8N+ 1 190.0651 -0.72
  202.0777 C16H10+ 1 202.0777 0.22
  215.06 C15H7N2+ 1 215.0604 -1.87
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  63.0228 7806458 267
  64.0183 1803678.2 61
  87.023 1858001.9 63
  88.0184 1361900.8 46
  89.0386 3144246.8 107
  90.034 2474621 84
  113.0385 10469985 358
  114.0342 2440347.2 83
  115.0544 2681044.8 91
  126.0465 2536467.5 86
  137.0385 4849354 166
  138.0342 2290790.5 78
  139.0544 2562675.5 87
  140.0494 16128616 552
  150.0462 5694122 194
  162.0468 5445008.5 186
  163.0543 22421242 767
  164.0492 16268675 557
  175.0418 1997158.4 68
  177.058 1316407.1 45
  188.0494 29174184 999
  190.065 6506591 222
  202.0777 22423844 767
  215.06 6068969.5 207
//
