ACCESSION: MSBNK-Athens_Univ-AU271505
RECORD_TITLE: Tamoxifen; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2715
CH$NAME: Tamoxifen
CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C26H29NO
CH$EXACT_MASS: 371.2249145
CH$SMILES: CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
CH$LINK: CAS
10540-29-1
CH$LINK: CHEBI
41774
CH$LINK: KEGG
D08559
CH$LINK: PUBCHEM
CID:2733526
CH$LINK: INCHIKEY
NKANXQFJJICGDU-QPLCGJKRSA-N
CH$LINK: CHEMSPIDER
2015313
CH$LINK: COMPTOX
DTXSID1034187
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.742 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 372.2325
MS$FOCUSED_ION: PRECURSOR_M/Z 372.2322
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-004i-0980000000-1f5d9a1a7d71193d7df5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0544 C9H7+ 1 115.0542 1.8
121.0638 C8H9O+ 1 121.0648 -8.19
127.0529 C10H7+ 1 127.0542 -10.33
128.0612 C10H8+ 1 128.0621 -6.8
129.0689 C10H9+ 1 129.0699 -7.78
130.0727 C9[13]CH9+ 1 130.0738 -8.23
131.0487 C9H7O+ 1 131.0491 -3.6
131.072 C9H9N+ 1 131.073 -7.16
131.0825 C10H11+ 1 131.0855 -23.14
133.0647 C9H9O+ 1 133.0648 -0.76
141.0693 C11H9+ 1 141.0699 -4.28
143.0873 C11H11+ 1 143.0855 12.42
145.0636 C10H9O+ 1 145.0648 -8.29
146.0676 C9[13]CH9O+ 1 146.0687 -7.8
152.0614 C12H8+ 1 152.0621 -4.48
153.0694 C12H9+ 1 153.0699 -2.85
154.0739 C12H10+ 1 154.0777 -24.96
155.0847 C12H11+ 1 155.0855 -5.16
157.0633 C11H9O+ 1 157.0648 -9.33
165.0692 C13H9+ 1 165.0699 -4.01
166.0751 C13H10+ 1 166.0777 -15.82
167.0839 C13H11+ 1 167.0855 -9.67
168.0565 C12H8O+ 1 168.057 -3.04
168.0885 C12[13]CH11+ 1 168.0894 -5.53
169.0632 C12H9O+ 1 169.0648 -9.31
174.0912 C11H12NO+ 1 174.0913 -0.94
176.0598 C14H8+ 1 176.0621 -12.53
177.0689 C14H9+ 1 177.0699 -5.56
178.0764 C14H10+ 1 178.0777 -7.29
179.0821 C14H11+ 1 179.0855 -19
180.0884 C13[13]CH11+ 1 180.0894 -5.65
181.0632 C13H9O+ 1 181.0648 -8.87
181.0991 C14H13+ 1 181.1012 -11.72
182.0723 C13H10O+ 1 182.0726 -1.88
183.079 C13H11O+ 1 183.0804 -7.81
184.0825 C12[13]CH11O+ 1 184.0843 -9.79
189.0685 C15H9+ 1 189.0699 -7.28
190.0751 C15H10+ 1 190.0777 -13.65
191.0842 C15H11+ 1 191.0855 -7.07
192.0912 C15H12+ 1 192.0934 -11.41
193.0989 C15H13+ 1 193.1012 -11.61
194.0722 C14H10O+ 1 194.0726 -2.12
195.0766 C14H11O+ 1 195.0804 -19.53
202.0773 C16H10+ 1 202.0777 -2.14
203.0849 C16H11+ 1 203.0855 -3.2
204.0912 C16H12+ 1 204.0934 -10.43
205.0649 C15H9O+ 1 205.0648 0.68
205.1 C16H13+ 1 205.1012 -5.66
206.0693 C15H10O+ 1 206.0726 -15.92
206.0759 C15H10O+ 1 206.0726 15.82
206.1078 C16H14+ 1 206.109 -5.62
207.0794 C15H11O+ 1 207.0804 -5.06
207.1118 C15[13]CH14+ 1 207.1129 -5.3
208.0848 C14[13]CH11O+ 1 208.0843 2.18
208.1156 C15H14N+ 1 208.1121 16.81
209.0938 C15H13O+ 1 209.0961 -11.06
215.0847 C17H11+ 1 215.0855 -3.82
216.0901 C17H12+ 1 216.0934 -15.26
217.0986 C17H13+ 1 217.1012 -11.75
218.1061 C17H14+ 1 218.109 -13.34
219.0801 C16H11O+ 1 219.0804 -1.68
220.0869 C16H12O+ 1 220.0883 -6.37
221.0952 C16H13O+ 1 221.0961 -4
222.1013 C16H14O+ 1 222.1039 -11.84
223.1089 C16H15O+ 1 223.1117 -12.92
227.0831 C18H11+ 1 227.0855 -10.9
228.0928 C18H12+ 1 228.0934 -2.48
229.0991 C18H13+ 1 229.1012 -8.99
230.1061 C17[13]CH13+ 1 230.1051 4.26
233.0952 C17H13O+ 1 233.0961 -4.02
234.1017 C17H14O+ 1 234.1039 -9.52
239.0846 C19H11+ 1 239.0855 -4.05
240.0923 C19H12+ 1 240.0934 -4.18
241.1002 C19H13+ 1 241.1012 -4.05
242.108 C19H14+ 1 242.109 -4.33
243.1163 C19H15+ 1 243.1168 -2.18
244.1183 C18[13]CH15+ 1 244.1207 -9.85
252.0916 C20H12+ 1 252.0934 -7.06
253.1005 C20H13+ 1 253.1012 -2.49
254.107 C20H14+ 1 254.109 -7.79
255.083 C19H11O+ 1 255.0804 10.09
255.1156 C20H15+ 1 255.1168 -4.64
256.089 C19H12O+ 1 256.0883 2.92
256.1199 C19[13]CH15+ 1 256.1207 -3.29
257.0941 C19H13O+ 1 257.0961 -7.59
257.1306 C20H17+ 1 257.1325 -7.46
258.1004 C19H14O+ 1 258.1039 -13.62
265.1002 C21H13+ 1 265.1012 -3.62
266.1078 C21H14+ 1 266.109 -4.62
267.1163 C21H15+ 1 267.1168 -1.93
268.0876 C20H12O+ 1 268.0883 -2.42
268.1233 C20[13]CH15+ 1 268.1207 9.45
269.0953 C20H13O+ 1 269.0961 -2.98
269.1295 C21H17+ 1 269.1325 -10.88
270.1008 C20H14O+ 1 270.1039 -11.46
271.1108 C20H15O+ 1 271.1117 -3.61
278.1081 C22H14+ 1 278.109 -3.23
279.1183 C22H15+ 1 279.1168 5.43
280.1247 C22H16+ 1 280.1247 0.3
281.129 C22H17+ 1 281.1325 -12.2
283.1124 C21H15O+ 1 283.1117 2.19
284.1198 C20[13]CH15O+ 1 284.1156 14.54
285.1261 C21H17O+ 1 285.1274 -4.68
286.1252 C20[13]CH17O+ 1 286.1313 -21.19
293.1318 C23H17+ 1 293.1325 -2.26
297.1243 C22H17O+ 1 297.1274 -10.47
298.1348 C22H18O+ 1 298.1352 -1.33
299.1436 C22H19O+ 1 299.143 1.85
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
115.0544 1304 60
121.0638 332 15
127.0529 1804 83
128.0612 15128 696
129.0689 17096 786
130.0727 1988 91
131.0487 1156 53
131.072 324 14
131.0825 320 14
133.0647 500 23
141.0693 1036 47
143.0873 392 18
145.0636 2148 98
146.0676 336 15
152.0614 1888 86
153.0694 1060 48
154.0739 428 19
155.0847 808 37
157.0633 372 17
165.0692 5328 245
166.0751 2012 92
167.0839 3148 144
168.0565 324 14
168.0885 616 28
169.0632 496 22
174.0912 440 20
176.0598 540 24
177.0689 828 38
178.0764 21708 999
179.0821 7704 354
180.0884 1044 48
181.0632 644 29
181.0991 824 37
182.0723 308 14
183.079 2388 109
184.0825 400 18
189.0685 1096 50
190.0751 1832 84
191.0842 12084 556
192.0912 5004 230
193.0989 4384 201
194.0722 4000 184
195.0766 1108 50
202.0773 2860 131
203.0849 2864 131
204.0912 1936 89
205.0649 404 18
205.1 3664 168
206.0693 428 19
206.0759 488 22
206.1078 2748 126
207.0794 9544 439
207.1118 536 24
208.0848 2372 109
208.1156 308 14
209.0938 1456 67
215.0847 3292 151
216.0901 2140 98
217.0986 1052 48
218.1061 520 23
219.0801 1104 50
220.0869 1320 60
221.0952 2416 111
222.1013 968 44
223.1089 384 17
227.0831 548 25
228.0928 4080 187
229.0991 2300 105
230.1061 640 29
233.0952 424 19
234.1017 664 30
239.0846 2936 135
240.0923 2840 130
241.1002 4968 228
242.108 2792 128
243.1163 1676 77
244.1183 384 17
252.0916 3648 167
253.1005 9344 430
254.107 7276 334
255.083 300 13
255.1156 3568 164
256.089 364 16
256.1199 1068 49
257.0941 600 27
257.1306 752 34
258.1004 348 16
265.1002 2596 119
266.1078 1648 75
267.1163 2012 92
268.0876 596 27
268.1233 820 37
269.0953 1308 60
269.1295 1040 47
270.1008 2080 95
271.1108 912 41
278.1081 476 21
279.1183 1236 56
280.1247 732 33
281.129 728 33
283.1124 2932 134
284.1198 1060 48
285.1261 1124 51
286.1252 380 17
293.1318 332 15
297.1243 456 20
298.1348 416 19
299.1436 516 23
//
