ACCESSION: MSBNK-Eawag-EQ358509
RECORD_TITLE: Letrozole; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-03dr-6900000000-74d56231c43250bc65ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 0.26
53.0022 C3HO+ 1 53.0022 0.36
55.0179 C3H3O+ 1 55.0178 0.34
61.0073 C5H+ 1 61.0073 -0.11
62.0151 C5H2+ 1 62.0151 -0.19
63.0229 C5H3+ 1 63.0229 -0.26
64.0182 C4H2N+ 1 64.0182 -0.24
65.0386 C5H5+ 1 65.0386 -0.41
66.0464 C5H6+ 1 66.0464 -0.63
74.0151 C6H2+ 1 74.0151 -0.7
75.0103 C5HN+ 1 75.0104 -1.21
75.0228 C6H3+ 1 75.0229 -1.15
76.0181 C5H2N+ 1 76.0182 -1.39
76.0307 C6H4+ 1 76.0308 -1.07
77.0386 C6H5+ 1 77.0386 -0.09
78.0464 C6H6+ 1 78.0464 -0.53
81.0334 C5H5O+ 1 81.0335 -0.76
85.0072 C7H+ 1 85.0073 -0.55
86.0151 C7H2+ 1 86.0151 -0.6
87.0229 C7H3+ 1 87.0229 0.04
88.0182 C6H2N+ 1 88.0182 -0.18
88.0307 C7H4+ 1 88.0308 -0.59
89.0385 C7H5+ 1 89.0386 -0.41
90.0338 C6H4N+ 1 90.0338 -0.06
90.0464 C7H6+ 1 90.0464 0.43
91.0542 C7H7+ 1 91.0542 0.15
95.0491 C6H7O+ 1 95.0491 -0.64
98.0151 C8H2+ 1 98.0151 -0.12
99.0103 C7HN+ 1 99.0104 -0.11
99.0229 C8H3+ 1 99.0229 -0.17
100.0182 C7H2N+ 1 100.0182 -0.15
100.0307 C8H4+ 1 100.0308 -0.42
101.0259 C7H3N+ 1 101.026 -0.7
102.0339 C7H4N+ 1 102.0338 0.83
102.0464 C8H6+ 1 102.0464 -0.11
103.0416 C7H5N+ 1 103.0417 -0.1
105.0447 C6H5N2+ 1 105.0447 -0.14
110.0151 C9H2+ 1 110.0151 -0.47
111.0103 C8HN+ 1 111.0104 -0.36
111.0229 C9H3+ 1 111.0229 -0.33
112.0181 C8H2N+ 1 112.0182 -0.41
112.0307 C9H4+ 1 112.0308 -0.64
113.0385 C9H5+ 1 113.0386 -0.5
114.0338 C8H4N+ 1 114.0338 -0.05
115.0542 C9H7+ 1 115.0542 0.03
116.0495 C8H6N+ 1 116.0495 -0.13
118.0413 C8H6O+ 1 118.0413 -0.31
122.0151 C10H2+ 1 122.0151 -0.34
123.0104 C9HN+ 1 123.0104 0
123.0229 C10H3+ 1 123.0229 -0.46
124.0182 C9H2N+ 1 124.0182 0.2
124.0308 C10H4+ 1 124.0308 0.07
125.026 C9H3N+ 1 125.026 -0.16
125.0387 C10H5+ 1 125.0386 0.83
126.0464 C10H6+ 1 126.0464 -0.33
127.0416 C9H5N+ 1 127.0417 -0.56
132.0442 C8H6NO+ 1 132.0444 -1.29
134.015 C11H2+ 1 134.0151 -0.61
135.0104 C10HN+ 1 135.0104 0.14
135.0229 C11H3+ 1 135.0229 -0.34
136.0182 C10H2N+ 1 136.0182 0.25
136.0307 C11H4+ 1 136.0308 -0.08
137.0386 C11H5+ 1 137.0386 -0.05
138.0338 C10H4N+ 1 138.0338 -0.11
138.0461 C11H6+ 1 138.0464 -2.04
139.0417 C10H5N+ 1 139.0417 0.21
139.0541 C11H7+ 1 139.0542 -0.7
140.0494 C10H6N+ 1 140.0495 -0.4
148.0308 C12H4+ 1 148.0308 0.26
149.0386 C12H5+ 1 149.0386 0.29
150.0464 C12H6+ 1 150.0464 -0.14
151.0417 C11H5N+ 1 151.0417 0.13
152.0498 C11H6N+ 1 152.0495 1.87
153.0572 C11H7N+ 1 153.0573 -0.53
156.057 C11H8O+ 1 156.057 0.41
157.0523 C10H7NO+ 1 157.0522 0.86
160.0183 C12H2N+ 1 160.0182 0.65
160.0308 C13H4+ 1 160.0308 0.43
161.0385 C13H5+ 1 161.0386 -0.23
162.0339 C12H4N+ 1 162.0338 0.34
162.0463 C13H6+ 1 162.0464 -0.63
163.0541 C13H7+ 1 163.0542 -0.53
164.0494 C12H6N+ 1 164.0495 -0.64
165.045 C11H5N2+ 1 165.0447 1.73
166.0411 C12H6O+ 1 166.0413 -1
167.0492 C12H7O+ 1 167.0491 0.23
170.0605 C11H8NO+ 1 170.06 2.94
174.0341 C13H4N+ 1 174.0338 1.75
175.0416 C13H5N+ 1 175.0417 -0.29
176.0495 C13H6N+ 1 176.0495 0.25
181.0521 C12H7NO+ 1 181.0522 -0.47
186.0338 C14H4N+ 1 186.0338 -0.19
187.0416 C14H5N+ 1 187.0417 -0.32
188.0494 C14H6N+ 1 188.0495 -0.24
189.0447 C13H5N2+ 1 189.0447 -0.34
189.0573 C14H7N+ 1 189.0573 0.16
190.0648 C14H8N+ 1 190.0651 -1.82
191.0365 C13H5NO+ 1 191.0366 -0.34
193.0525 C13H7NO+ 1 193.0522 1.58
204.0554 C13H6N3+ 1 204.0556 -1.05
213.0447 C15H5N2+ 1 213.0447 -0.21
214.0531 C15H6N2+ 1 214.0525 2.48
215.0606 C15H7N2+ 1 215.0604 0.86
232.063 C15H8N2O+ 1 232.0631 -0.36
246.0417 C13H4N5O+ 1 246.041 2.54
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
50.0151 1522003.6 46
51.0229 275509.2 8
53.0022 1039404.9 31
55.0179 338086.4 10
61.0073 4438530 135
62.0151 7303181.5 223
63.0229 32618520 999
64.0182 8117207.5 248
65.0386 3401767.8 104
66.0464 248340 7
74.0151 8269553.5 253
75.0103 789478 24
75.0228 1484357.6 45
76.0181 380087.2 11
76.0307 2792540.5 85
77.0386 229354 7
78.0464 569542.4 17
81.0334 210356.5 6
85.0072 2067808.8 63
86.0151 5316190.5 162
87.0229 18711786 573
88.0182 7993438.5 244
88.0307 1255595.5 38
89.0385 10062276 308
90.0338 2455578.2 75
90.0464 398684.8 12
91.0542 339915.2 10
95.0491 205510.3 6
98.0151 5066767.5 155
99.0103 899248.6 27
99.0229 1255893.6 38
100.0182 270618.9 8
100.0307 1622466.1 49
101.0259 497898.4 15
102.0339 50324.5 1
102.0464 771138.8 23
103.0416 260411.7 7
105.0447 218387.9 6
110.0151 3440430.2 105
111.0103 1421389.5 43
111.0229 6601417 202
112.0181 4694094.5 143
112.0307 322839.8 9
113.0385 16496412 505
114.0338 7504596.5 229
115.0542 1912262 58
116.0495 205184 6
118.0413 79248.6 2
122.0151 1612683.1 49
123.0104 817178 25
123.0229 949051.6 29
124.0182 296452.6 9
124.0308 1131204.2 34
125.026 190156.5 5
125.0387 215770.2 6
126.0464 2237090.2 68
127.0416 1142294.4 34
132.0442 467005 14
134.015 751693.8 23
135.0104 655150.6 20
135.0229 1145811.9 35
136.0182 1173898.1 35
136.0307 602193.4 18
137.0386 9628896 294
138.0338 5136996.5 157
138.0461 872200.9 26
139.0417 238327.3 7
139.0541 958686.4 29
140.0494 6579731.5 201
148.0308 298486.4 9
149.0386 840973.9 25
150.0464 3238287.8 99
151.0417 956794.7 29
152.0498 46516.7 1
153.0572 96510.6 2
156.057 79782.5 2
157.0523 76671.1 2
160.0183 202586.8 6
160.0308 499975.9 15
161.0385 15940142 488
162.0339 3963685.5 121
162.0463 6350789 194
163.0424 1031662.938 31
163.0541 7685374.5 235
164.0494 4984337.5 152
165.045 409189 12
166.0411 376843.5 11
167.0492 93371.7 2
170.0605 64342 1
174.0341 72602.1 2
175.0416 1680298.6 51
176.0495 95989.3 2
181.0521 206525.4 6
186.0338 3561790.5 109
187.0416 3995803.2 122
188.0494 26653402 816
189.0447 1047302 32
189.0573 326138.6 9
190.0648 350959.8 10
191.0365 318649.3 9
193.0525 106683.1 3
194.0362 1097474.25 33
204.0554 119991.6 3
213.0447 1940080.8 59
214.0531 102200.6 3
215.0606 587030.9 17
219.0315 1433887.375 43
232.063 85157.5 2
246.0417 56277.5 1
//
