ACCESSION: MSBNK-Eawag-EQ358508
RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-03dr-2900000000-2274a3adb5e486f57001
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.023 C4H3+ 1 51.0229 0.66
53.0022 C3HO+ 1 53.0022 0.17
55.0178 C3H3O+ 1 55.0178 -0.57
61.0072 C5H+ 1 61.0073 -0.76
62.0151 C5H2+ 1 62.0151 -0.51
63.0229 C5H3+ 1 63.0229 -0.26
64.0182 C4H2N+ 1 64.0182 -0.4
65.0386 C5H5+ 1 65.0386 -0.25
66.0339 C4H4N+ 1 66.0338 0.52
66.0464 C5H6+ 1 66.0464 -0.48
74.015 C6H2+ 1 74.0151 -0.83
75.0103 C5HN+ 1 75.0104 -1.07
75.0229 C6H3+ 1 75.0229 -1.02
76.0182 C5H2N+ 1 76.0182 0.98
76.0307 C6H4+ 1 76.0308 -0.94
77.0385 C6H5+ 1 77.0386 -1.25
78.0464 C6H6+ 1 78.0464 -0.41
81.0334 C5H5O+ 1 81.0335 -1
85.0071 C7H+ 1 85.0073 -1.61
86.015 C7H2+ 1 86.0151 -1.18
87.0229 C7H3+ 1 87.0229 0.15
88.0181 C6H2N+ 1 88.0182 -0.4
88.0306 C7H4+ 1 88.0308 -2.18
89.0386 C7H5+ 1 89.0386 -0.3
90.0338 C6H4N+ 1 90.0338 0.05
90.0464 C7H6+ 1 90.0464 0.2
91.0541 C7H7+ 1 91.0542 -1.17
95.049 C6H7O+ 1 95.0491 -1.7
98.0151 C8H2+ 1 98.0151 -0.32
99.0103 C7HN+ 1 99.0104 -0.51
99.023 C8H3+ 1 99.0229 0.34
100.0182 C7H2N+ 1 100.0182 0.25
100.0307 C8H4+ 1 100.0308 -0.42
101.0259 C7H3N+ 1 101.026 -0.7
102.0464 C8H6+ 1 102.0464 -0.11
103.0417 C7H5N+ 1 103.0417 0.58
105.0447 C6H5N2+ 1 105.0447 -0.04
110.015 C9H2+ 1 110.0151 -1.1
111.0104 C8HN+ 1 111.0104 0.18
111.0229 C9H3+ 1 111.0229 -0.42
112.0181 C8H2N+ 1 112.0182 -0.67
112.0308 C9H4+ 1 112.0308 0.52
113.0385 C9H5+ 1 113.0386 -0.41
114.0338 C8H4N+ 1 114.0338 -0.05
115.0542 C9H7+ 1 115.0542 -0.14
116.0495 C8H6N+ 1 116.0495 0.12
118.0412 C8H6O+ 1 118.0413 -1.32
122.0152 C10H2+ 1 122.0151 0.97
123.0102 C9HN+ 1 123.0104 -1.39
123.0228 C10H3+ 1 123.0229 -0.78
124.0182 C9H2N+ 1 124.0182 0.44
124.0308 C10H4+ 1 124.0308 0.31
125.0386 C10H5+ 1 125.0386 0.43
126.0464 C10H6+ 1 126.0464 0.07
127.0416 C9H5N+ 1 127.0417 -0.08
132.0443 C8H6NO+ 1 132.0444 -0.61
135.0104 C10HN+ 1 135.0104 0.22
135.0229 C11H3+ 1 135.0229 0.1
136.0184 C10H2N+ 1 136.0182 1.8
136.0307 C11H4+ 1 136.0308 -0.08
137.0386 C11H5+ 1 137.0386 0.02
138.0338 C10H4N+ 1 138.0338 -0.04
138.0463 C11H6+ 1 138.0464 -0.95
139.0418 C10H5N+ 1 139.0417 0.79
139.0542 C11H7+ 1 139.0542 -0.12
140.0494 C10H6N+ 1 140.0495 -0.25
148.0306 C12H4+ 1 148.0308 -1.09
149.0386 C12H5+ 1 149.0386 0.09
150.0464 C12H6+ 1 150.0464 -0.01
151.0416 C11H5N+ 1 151.0417 -0.33
152.0495 C11H6N+ 1 152.0495 0.29
153.0573 C11H7N+ 1 153.0573 -0.33
156.057 C11H8O+ 1 156.057 -0.1
157.0522 C10H7NO+ 1 157.0522 -0.35
160.0306 C13H4+ 1 160.0308 -1.01
161.0385 C13H5+ 1 161.0386 -0.29
162.034 C12H4N+ 1 162.0338 0.95
162.0463 C13H6+ 1 162.0464 -0.38
163.0542 C13H7+ 1 163.0542 -0.41
164.0494 C12H6N+ 1 164.0495 -0.46
165.0447 C11H5N2+ 1 165.0447 -0.15
166.0412 C12H6O+ 1 166.0413 -0.58
167.049 C12H7O+ 1 167.0491 -0.91
168.057 C12H8O+ 1 168.057 0.26
170.0601 C11H8NO+ 1 170.06 0.29
175.0416 C13H5N+ 1 175.0417 -0.4
176.0493 C13H6N+ 1 176.0495 -0.77
177.0573 C13H7N+ 1 177.0573 -0.17
181.0522 C12H7NO+ 1 181.0522 -0.19
182.0597 C12H8NO+ 1 182.06 -1.76
183.0552 C11H7N2O+ 1 183.0553 -0.49
186.0338 C14H4N+ 1 186.0338 0.02
187.0416 C14H5N+ 1 187.0417 -0.32
188.0494 C14H6N+ 1 188.0495 -0.3
189.0446 C13H5N2+ 1 189.0447 -0.66
189.0573 C14H7N+ 1 189.0573 -0.27
190.065 C14H8N+ 1 190.0651 -0.45
191.0364 C13H5NO+ 1 191.0366 -0.86
193.0522 C13H7NO+ 1 193.0522 -0.18
194.0603 C13H8NO+ 1 194.06 1.13
202.0524 C14H6N2+ 1 202.0525 -0.59
204.0556 C13H6N3+ 1 204.0556 -0.12
207.0551 C13H7N2O+ 1 207.0553 -0.82
207.068 C14H9NO+ 1 207.0679 0.6
213.0446 C15H5N2+ 1 213.0447 -0.35
214.0526 C15H6N2+ 1 214.0525 0.1
215.0603 C15H7N2+ 1 215.0604 -0.16
218.0475 C14H6N2O+ 1 218.0475 -0.02
232.0632 C15H8N2O+ 1 232.0631 0.41
246.0419 C13H4N5O+ 1 246.041 3.35
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
50.0151 438607.4 7
51.023 83574.8 1
53.0022 438343.1 7
55.0178 90698.2 1
61.0072 1479247.6 24
62.0151 2434270.5 40
63.0229 15633515 257
64.0182 4583670.5 75
65.0386 2486836.8 41
66.0339 121891.5 2
66.0464 180899.5 2
74.015 3159743 52
75.0103 229172.7 3
75.0229 714638.1 11
76.0182 86846.9 1
76.0307 1654116.6 27
77.0385 106138.3 1
78.0464 401341.9 6
81.0334 199512.9 3
85.0071 475228 7
86.015 1130284.1 18
87.0229 8122899 134
88.0181 3798754 62
88.0306 362814.2 5
89.0386 8606300 142
90.0338 3166820.2 52
90.0464 409724.8 6
91.0541 393144.9 6
95.049 194461.3 3
98.0151 1775153 29
99.0103 351022 5
99.023 530389.3 8
100.0182 203592.3 3
100.0307 1699147 28
101.0259 189633.5 3
102.0464 959358.1 15
103.0417 224396.9 3
105.0447 85620.3 1
110.015 550393.6 9
111.0104 429012.5 7
111.0229 2418221.2 39
112.0181 1655482.9 27
112.0308 90374 1
113.0385 19644424 324
114.0338 6792068.5 112
115.0542 4314141.5 71
116.0495 759182.9 12
118.0412 70948.6 1
122.0152 376347.9 6
123.0102 313745.5 5
123.0228 406141.2 6
124.0182 256658.2 4
124.0308 1141231.9 18
125.0386 346696.4 5
126.0464 4120674.5 67
127.0416 2269991.5 37
132.0443 453829.6 7
135.0104 75406.1 1
135.0229 335189.3 5
136.0184 435889.6 7
136.0307 285428.4 4
137.0386 14234861 234
138.0338 5313835.5 87
138.0463 1657930.9 27
139.0418 231314 3
139.0542 3713165.8 61
140.0494 22603442 372
148.0306 477970.8 7
149.0386 1032931.9 17
150.0464 9588106 158
151.0416 2359421 38
152.0495 225408.1 3
153.0573 859474.2 14
156.057 200320.8 3
157.0522 99977.7 1
160.0306 253182.7 4
161.0385 11480535 189
162.034 3531767.8 58
162.0463 11295671 186
163.0542 30660896 505
164.0494 22664002 373
165.0447 1725736.2 28
166.0412 548039.2 9
167.049 235255.5 3
168.057 225800.3 3
170.0601 117848.6 1
175.0416 3277153 54
176.0493 301249.4 4
177.0573 1440464 23
181.0522 339497.1 5
182.0597 83655.7 1
183.0552 96295.8 1
186.0338 1589617.1 26
187.0416 3744131.5 61
188.0494 60540084 999
189.0446 3415789.5 56
189.0573 3992553.5 65
190.065 3867368.2 63
191.0364 292767.2 4
193.0522 1676998.4 27
194.0362 2291616 37
194.0603 575485.7 9
202.0524 91980 1
204.0556 575518.4 9
207.0551 202382 3
207.068 314600.1 5
213.0446 3037974.2 50
214.0526 641486.9 10
215.0603 7159442 118
218.0475 104383.7 1
219.0315 1296557.75 21
221.0472 661453.8125 10
232.0632 424436.1 7
246.0419 220773 3
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