ACCESSION: MSBNK-Eawag-EQ00358509
RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 80%; 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 80 % (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$SPLASH: splash10-03dr-5920000000-775e8faabf42f8732858
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 -0.43
  64.0181 C4H2N+ 1 64.0182 -1.23
  65.0386 C5H5+ 1 65.0386 0.21
  74.0151 C6H2+ 1 74.0151 -0.01
  76.0309 C6H4+ 1 76.0308 1.35
  87.0229 C7H3+ 1 87.0229 -0.38
  88.0181 C6H2N+ 1 88.0182 -0.4
  89.0386 C7H5+ 1 89.0386 0.55
  90.0337 C6H4N+ 1 90.0338 -1.27
  112.0183 C8H2N+ 1 112.0182 1.52
  113.0386 C9H5+ 1 113.0386 0.13
  114.034 C8H4N+ 1 114.0338 1.42
  115.0544 C9H7+ 1 115.0542 1.51
  126.0465 C10H6+ 1 126.0464 0.9
  137.0386 C11H5+ 1 137.0386 -0.18
  138.0342 C10H4N+ 1 138.0338 2.38
  139.0543 C11H7+ 1 139.0542 0.26
  140.0495 C10H6N+ 1 140.0495 0.49
  150.0461 C12H6+ 1 150.0464 -2.18
  161.0387 C13H5+ 1 161.0386 0.92
  163.0546 C13H7+ 1 163.0542 2.06
  164.0494 C12H6N+ 1 164.0495 -0.35
  175.0419 C13H5N+ 1 175.0417 1.17
  187.0415 C14H5N+ 1 187.0417 -0.84
  188.0493 C14H6N+ 1 188.0495 -0.82
  202.0775 C16H10+ 1 202.0777 -0.99
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  63.0229 17605112 919
  64.0181 4903029 255
  65.0386 2465060.5 128
  74.0151 4444574.5 232
  76.0309 1956461 102
  87.0229 8528114 445
  88.0181 3442809 179
  89.0386 6216792 324
  90.0337 3079244.8 160
  112.0183 1771983.8 92
  113.0386 10655297 556
  114.034 5038221.5 263
  115.0544 1452609.5 75
  126.0465 2168439.8 113
  137.0386 6463583 337
  138.0342 2966121 154
  139.0543 781425.9 40
  140.0495 7442107 388
  150.0461 3038822 158
  161.0387 7126047.5 372
  163.0546 6802469 355
  164.0494 6255326 326
  175.0419 860013.1 44
  187.0415 2217125.2 115
  188.0493 17268572 901
  202.0775 19136836 999
//
