ACCESSION: MSBNK-Eawag-EQ358506
RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 286.1083
MS$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 1.9.6
PK$SPLASH: splash10-0006-0920000000-4a93d8e76eb7d0d59481
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0228 C5H3+ 1 63.0229 -2.01
90.0338 C6H4N+ 1 90.0338 -0.06
113.0384 C9H5+ 1 113.0386 -1.74
115.0543 C9H7+ 1 115.0542 0.72
127.0417 C9H5N+ 1 127.0417 0.31
139.0541 C11H7+ 1 139.0542 -0.7
140.0494 C10H6N+ 1 140.0495 -0.25
150.0464 C12H6+ 1 150.0464 -0.01
153.0572 C11H7N+ 1 153.0573 -0.4
162.0466 C13H6+ 1 162.0464 1.41
163.0542 C13H7+ 1 163.0542 -0.22
164.0494 C12H6N+ 1 164.0495 -0.46
164.0619 C13H8+ 1 164.0621 -0.92
165.0446 C11H5N2+ 1 165.0447 -0.57
165.0567 C12H7N+ 1 165.0573 -3.76
166.0651 C12H8N+ 1 166.0651 -0.4
168.0571 C12H8O+ 1 168.057 0.5
175.0414 C13H5N+ 1 175.0417 -1.55
177.0573 C13H7N+ 1 177.0573 -0.06
188.0495 C14H6N+ 1 188.0495 -0.14
189.0573 C14H7N+ 1 189.0573 -0.11
190.065 C14H8N+ 1 190.0651 -0.56
191.0602 C13H7N2+ 1 191.0604 -0.76
191.073 C14H9N+ 1 191.073 0.36
193.0522 C13H7NO+ 1 193.0522 -0.34
202.0525 C14H6N2+ 1 202.0525 -0.34
207.068 C14H9NO+ 1 207.0679 0.7
208.0756 C14H10NO+ 1 208.0757 -0.29
214.0527 C15H6N2+ 1 214.0525 0.8
215.0603 C15H7N2+ 1 215.0604 -0.16
216.0682 C15H8N2+ 1 216.0682 0.09
217.0765 C15H9N2+ 1 217.076 2.1
232.0631 C15H8N2O+ 1 232.0631 0.11
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
63.0228 694989.1 3
90.0338 1266373.9 5
113.0384 254809.8 1
115.0543 816073.1 3
127.0417 432462.8 1
139.0541 886710.9 3
140.0494 10045398 44
150.0464 1354885.2 6
153.0572 2785642.5 12
162.0466 259491.7 1
163.0542 26625880 118
164.0494 9740681 43
164.0619 757529.8 3
165.0446 1038936.2 4
165.0567 513102.7 2
166.0651 1371839.5 6
168.0571 314215.4 1
175.0414 227606.1 1
177.0573 20931664 93
188.0495 7857732 34
189.0573 15506830 68
190.065 224535536 999
191.0602 939499.4 4
191.073 354674.9 1
193.0522 5000398.5 22
202.0525 3976992.2 17
207.068 2285892.5 10
208.0756 1822504.9 8
214.0527 350789.2 1
215.0603 74278760 330
216.0682 9919199 44
217.0765 652153.9 2
221.0471 2503899 11
232.0631 246180.2 1
//
