ACCESSION: MSBNK-Eawag-EQ358507
RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-03du-0910000000-8ad9f37884e8686ef7ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0072 C5H+ 1 61.0073 -1.25
62.0151 C5H2+ 1 62.0151 -0.67
63.0229 C5H3+ 1 63.0229 -0.58
64.0182 C4H2N+ 1 64.0182 -0.4
65.0386 C5H5+ 1 65.0386 0.51
66.0338 C4H4N+ 1 66.0338 -0.84
74.0149 C6H2+ 1 74.0151 -2.32
76.0306 C6H4+ 1 76.0308 -1.73
78.0464 C6H6+ 1 78.0464 0.24
81.0334 C5H5O+ 1 81.0335 -1
86.0148 C7H2+ 1 86.0151 -3.27
87.0229 C7H3+ 1 87.0229 -0.65
88.0181 C6H2N+ 1 88.0182 -0.4
89.0386 C7H5+ 1 89.0386 -0.3
90.0339 C6H4N+ 1 90.0338 0.27
91.0542 C7H7+ 1 91.0542 0.04
98.015 C8H2+ 1 98.0151 -1.04
100.0307 C8H4+ 1 100.0308 -0.12
102.0464 C8H6+ 1 102.0464 -0.31
103.0416 C7H5N+ 1 103.0417 -0.2
111.0228 C9H3+ 1 111.0229 -0.87
112.0182 C8H2N+ 1 112.0182 0.4
113.0385 C9H5+ 1 113.0386 -0.5
114.0338 C8H4N+ 1 114.0338 0.04
115.0542 C9H7+ 1 115.0542 -0.23
116.0495 C8H6N+ 1 116.0495 0.21
124.0307 C10H4+ 1 124.0308 -0.25
125.0385 C10H5+ 1 125.0386 -0.45
126.0464 C10H6+ 1 126.0464 0.07
127.0416 C9H5N+ 1 127.0417 -0.32
137.0386 C11H5+ 1 137.0386 0.17
138.0339 C10H4N+ 1 138.0338 0.18
138.0464 C11H6+ 1 138.0464 -0.01
139.0542 C11H7+ 1 139.0542 -0.12
140.0495 C10H6N+ 1 140.0495 -0.18
148.0306 C12H4+ 1 148.0308 -1.29
149.0387 C12H5+ 1 149.0386 0.56
150.0464 C12H6+ 1 150.0464 0.12
151.0416 C11H5N+ 1 151.0417 -0.33
152.049 C11H6N+ 1 152.0495 -3.13
153.0573 C11H7N+ 1 153.0573 -0.2
156.0569 C11H8O+ 1 156.057 -0.55
161.0385 C13H5+ 1 161.0386 -0.23
162.0464 C13H6+ 1 162.0464 -0.26
163.0542 C13H7+ 1 163.0542 -0.35
164.0494 C12H6N+ 1 164.0495 -0.4
165.0447 C11H5N2+ 1 165.0447 0.15
165.0567 C12H7N+ 1 165.0573 -3.76
166.0412 C12H6O+ 1 166.0413 -0.58
166.0651 C12H8N+ 1 166.0651 -0.4
168.057 C12H8O+ 1 168.057 0.26
170.06 C11H8NO+ 1 170.06 -0.3
175.0416 C13H5N+ 1 175.0417 -0.23
176.0495 C13H6N+ 1 176.0495 -0.09
177.0573 C13H7N+ 1 177.0573 -0.17
182.06 C12H8NO+ 1 182.06 0
183.0554 C11H7N2O+ 1 183.0553 0.39
186.0337 C14H4N+ 1 186.0338 -0.78
187.0417 C14H5N+ 1 187.0417 0
188.0495 C14H6N+ 1 188.0495 -0.03
189.0448 C13H5N2+ 1 189.0447 0.45
189.0572 C14H7N+ 1 189.0573 -0.32
190.0651 C14H8N+ 1 190.0651 -0.29
191.0606 C13H7N2+ 1 191.0604 1.23
193.0522 C13H7NO+ 1 193.0522 -0.08
194.06 C13H8NO+ 1 194.06 -0.21
202.0525 C14H6N2+ 1 202.0525 -0.2
204.0556 C13H6N3+ 1 204.0556 0.03
207.0563 C13H7N2O+ 1 207.0553 4.93
207.0679 C14H9NO+ 1 207.0679 0.12
213.0447 C15H5N2+ 1 213.0447 0.03
214.0525 C15H6N2+ 1 214.0525 -0.23
215.0604 C15H7N2+ 1 215.0604 -0.07
216.0683 C15H8N2+ 1 216.0682 0.37
218.0479 C14H6N2O+ 1 218.0475 1.86
232.0634 C15H8N2O+ 1 232.0631 1.02
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
61.0072 317899.5 4
62.0151 724947.8 10
63.0229 5010354.5 73
64.0182 2120280.8 31
65.0386 432366.4 6
66.0338 82873.8 1
74.0149 477705.8 7
76.0306 250684.4 3
78.0464 122252.1 1
81.0334 211114.1 3
86.0148 201214.8 2
87.0229 1056102 15
88.0181 991316.4 14
89.0386 2243625.5 32
90.0339 3859742.5 56
91.0542 334324.1 4
98.015 85586.3 1
100.0307 595482.1 8
102.0464 416068.2 6
103.0416 86851 1
111.0228 204863.9 3
112.0182 187905.6 2
113.0385 7257014 106
114.0338 1921666.8 28
115.0542 5248561.5 76
116.0495 1132714.8 16
124.0307 284547 4
125.0385 129245.1 1
126.0464 2567556 37
127.0416 2212249.2 32
137.0386 4294955 62
138.0339 1310882.4 19
138.0464 899118.2 13
139.0542 4188718.5 61
140.0495 36082504 528
148.0306 104091.2 1
149.0387 250034.3 3
150.0464 11412823 167
151.0416 1790367.2 26
152.049 86307.7 1
153.0573 3580880.8 52
156.0569 118204.4 1
161.0385 2444436.8 35
162.0464 7038366 103
163.0542 68173904 999
164.0494 38629500 566
165.0447 2833590.2 41
165.0567 717147.4 10
166.0412 353779.4 5
166.0651 569831 8
168.057 674631 9
170.06 224463.5 3
175.0416 3552147.8 52
176.0495 563173.8 8
177.0573 11602775 170
182.06 104412.3 1
183.0554 320910.9 4
186.0337 75190.3 1
187.0417 1499382.8 21
188.0495 58776840 861
189.0448 4303965 63
189.0572 21999824 322
190.0651 52637300 771
191.0606 214813.7 3
193.0522 7537244.5 110
194.0363 1014192.938 14
194.06 691970.1 10
202.0525 1958213.1 28
204.0556 1124034.9 16
207.0563 194483.8 2
207.0679 2442472.2 35
213.0447 1543297.2 22
214.0525 1545696 22
215.0604 37740472 553
216.0683 790830.9 11
218.0479 399661.9 5
221.0471 4303352 63
232.0634 745448.2 10
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