ACCESSION: MSBNK-Eawag-EQ358505
RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 286.1083
MS$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$SPLASH: splash10-0006-0930000000-77e720374927be5113ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
140.0494 C10H6N+ 1 140.0495 -0.4
153.0572 C11H7N+ 1 153.0573 -0.79
163.0542 C13H7+ 1 163.0542 -0.41
164.0493 C12H6N+ 1 164.0495 -1.31
166.0652 C12H8N+ 1 166.0651 0.27
177.0573 C13H7N+ 1 177.0573 -0.06
188.0489 C14H6N+ 1 188.0495 -2.8
189.0573 C14H7N+ 1 189.0573 -0.16
190.065 C14H8N+ 1 190.0651 -0.56
191.06 C13H7N2+ 1 191.0604 -1.96
191.0729 C14H9N+ 1 191.073 -0.42
193.0522 C13H7NO+ 1 193.0522 -0.03
202.0525 C14H6N2+ 1 202.0525 -0.3
207.0682 C14H9NO+ 1 207.0679 1.71
208.0757 C14H10NO+ 1 208.0757 0.29
215.0604 C15H7N2+ 1 215.0604 -0.07
216.0682 C15H8N2+ 1 216.0682 0.14
217.0761 C15H9N2+ 1 217.076 0.16
218.071 C14H8N3+ 1 218.0713 -1.25
221.0467 C12H5N4O+ 1 221.0458 3.95
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
140.0494 1925883.1 6
153.0572 1183887.2 3
163.0542 5473112.5 18
164.0493 1755516.9 5
166.0652 1105402.5 3
177.0573 19134094 64
188.0489 1018503.1 3
189.0573 5827320 19
190.065 297068576 999
191.06 1167765.9 3
191.0729 436405.4 1
193.0522 1852321.2 6
202.0525 3061816.5 10
207.0682 837313.9 2
208.0757 7939316 26
215.0604 77167456 259
216.0682 19745974 66
217.0761 8750884 29
218.071 900728.2 3
221.0467 703901.6 2
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