ACCESSION: MSBNK-Athens_Univ-AU271504
RECORD_TITLE: Tamoxifen; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.708 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$FOCUSED_ION: BASE_PEAK 372.2322
MS$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-0890000000-8886be79d32226afaa3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.053 C9H7+ 1 115.0542 -10.3
117.0689 C9H9+ 1 117.0699 -8.31
121.0654 C8H9O+ 1 121.0648 4.89
127.0531 C10H7+ 1 127.0542 -8.97
128.0609 C10H8+ 1 128.0621 -9.36
129.0685 C10H9+ 1 129.0699 -10.83
130.0722 C9[13]CH9+ 1 130.0738 -12.37
131.0476 C9H7O+ 1 131.0491 -11.45
133.0625 C9H9O+ 1 133.0648 -16.97
141.0677 C11H9+ 1 141.0699 -15.41
142.0768 C11H10+ 1 142.0777 -6.69
143.0845 C11H11+ 1 143.0855 -7.38
145.0637 C10H9O+ 1 145.0648 -7.38
147.0797 C10H11O+ 1 147.0804 -5.16
149.0953 C10H13O+ 1 149.0961 -5.29
152.061 C12H8+ 1 152.0621 -6.9
153.0677 C12H9+ 1 153.0699 -14
154.0779 C12H10+ 1 154.0777 1.58
155.084 C12H11+ 1 155.0855 -9.71
157.0621 C11H9O+ 1 157.0648 -17
165.0682 C13H9+ 1 165.0699 -10.39
166.0754 C13H10+ 1 166.0777 -14.15
167.0839 C13H11+ 1 167.0855 -9.55
168.0864 C12[13]CH11+ 1 168.0894 -17.84
169.0983 C13H13+ 1 169.1012 -16.99
171.0795 C12H11O+ 1 171.0804 -5.54
174.0907 C11H12NO+ 1 174.0913 -3.68
177.068 C14H9+ 1 177.0699 -10.55
178.0762 C14H10+ 1 178.0777 -8.22
179.0826 C14H11+ 1 179.0855 -16.17
181.0625 C13H9O+ 1 181.0648 -12.79
181.0983 C14H13+ 1 181.1012 -16.11
183.0793 C13H11O+ 1 183.0804 -6.41
189.0686 C15H9+ 1 189.0699 -6.72
190.0755 C15H10+ 1 190.0777 -11.34
191.0841 C15H11+ 1 191.0855 -7.65
192.0914 C15H12+ 1 192.0934 -9.94
193.0996 C15H13+ 1 193.1012 -7.95
194.0714 C14H10O+ 1 194.0726 -6.35
194.1031 C14[13]CH13+ 1 194.1051 -10.24
195.0786 C14H11O+ 1 195.0804 -9.33
195.1145 C15H15+ 1 195.1168 -12.03
196.0839 C13[13]CH11O+ 1 196.0843 -2.47
202.0786 C16H10+ 1 202.0777 4.2
203.0832 C16H11+ 1 203.0855 -11.31
204.0916 C16H12+ 1 204.0934 -8.71
205.0995 C16H13+ 1 205.1012 -8.36
206.1075 C16H14+ 1 206.109 -7.38
207.079 C15H11O+ 1 207.0804 -7.07
207.1141 C16H15+ 1 207.1168 -13.23
208.0852 C15H12O+ 1 208.0883 -14.54
208.119 C15[13]CH15+ 1 208.1207 -8.39
209.0944 C15H13O+ 1 209.0961 -7.94
210.0972 C14[13]CH13O+ 1 210.1 -13.23
215.0842 C17H11+ 1 215.0855 -5.99
216.0914 C17H12+ 1 216.0934 -9.23
217.0996 C17H13+ 1 217.1012 -7.29
218.1089 C17H14+ 1 218.109 -0.47
219.0779 C16H11O+ 1 219.0804 -11.46
219.1158 C17H15+ 1 219.1168 -4.57
220.0863 C16H12O+ 1 220.0883 -8.81
221.0947 C16H13O+ 1 221.0961 -6.4
221.1319 C17H17+ 1 221.1325 -2.42
222.1018 C16H14O+ 1 222.1039 -9.37
222.1381 C17H18+ 1 222.1403 -10.09
223.108 C16H15O+ 1 223.1117 -16.72
228.092 C18H12+ 1 228.0934 -5.88
229.0982 C18H13+ 1 229.1012 -12.84
230.1063 C18H14+ 1 230.109 -11.66
231.1121 C18H15+ 1 231.1168 -20.46
232.1269 C18H16+ 1 232.1247 9.73
234.1021 C17H14O+ 1 234.1039 -7.64
235.1079 C17H15O+ 1 235.1117 -16.27
236.1183 C17H16O+ 1 236.1196 -5.33
239.0847 C19H11+ 1 239.0855 -3.53
240.0916 C19H12+ 1 240.0934 -7.31
241.1004 C19H13+ 1 241.1012 -3.05
242.1069 C19H14+ 1 242.109 -8.65
243.1156 C19H15+ 1 243.1168 -5.19
244.1208 C18[13]CH15+ 1 244.1207 0.11
245.1286 C19H17+ 1 245.1325 -15.88
246.1324 C18H16N+ 1 246.1277 18.98
249.1251 C18H17O+ 1 249.1274 -9.17
250.1276 C17[13]CH17O+ 1 250.1313 -14.73
252.0932 C20H12+ 1 252.0934 -0.74
253.1 C20H13+ 1 253.1012 -4.71
254.1071 C20H14+ 1 254.109 -7.38
255.1139 C20H15+ 1 255.1168 -11.56
256.1234 C19[13]CH15+ 1 256.1207 10.46
257.0966 C19H13O+ 1 257.0961 1.99
257.1299 C20H17+ 1 257.1325 -10.1
258.0991 C18[13]CH13O+ 1 258.1 -3.42
265.1005 C21H13+ 1 265.1012 -2.59
266.1074 C21H14+ 1 266.109 -5.88
267.1153 C21H15+ 1 267.1168 -5.68
268.1234 C21H16+ 1 268.1247 -4.82
269.0931 C20H13O+ 1 269.0961 -11.13
269.1321 C21H17+ 1 269.1325 -1.26
270.1023 C20H14O+ 1 270.1039 -5.84
270.1383 C21H18+ 1 270.1403 -7.45
271.1089 C20H15O+ 1 271.1117 -10.31
271.1465 C21H19+ 1 271.1481 -5.91
272.1129 C19[13]CH15O+ 1 272.1156 -9.99
278.1053 C22H14+ 1 278.109 -13.38
279.1161 C22H15+ 1 279.1168 -2.43
280.1211 C22H16+ 1 280.1247 -12.69
281.1305 C22H17+ 1 281.1325 -7.1
282.1344 C21[13]CH17+ 1 282.1364 -7.15
283.1096 C21H15O+ 1 283.1117 -7.59
283.1449 C22H19+ 1 283.1481 -11.47
284.1155 C21H16O+ 1 284.1196 -14.35
284.1482 C21H18N+ 1 284.1434 16.96
285.1259 C21H17O+ 1 285.1274 -5.21
286.1302 C20[13]CH17O+ 1 286.1313 -3.76
294.1387 C23H18+ 1 294.1403 -5.44
297.1253 C22H17O+ 1 297.1274 -6.97
298.1335 C22H18O+ 1 298.1352 -5.75
299.1406 C22H19O+ 1 299.143 -8.05
300.1485 C22H20O+ 1 300.1509 -7.75
309.1667 C24H21+ 1 309.1638 9.29
317.2217 C24H29+ 2 317.2264 -14.69
327.1708 C24H23O+ 1 327.1743 -10.73
328.1828 C24H24O+ 1 328.1822 2.01
372.2324 C26H30NO+ 1 372.2322 0.62
373.2354 C25[13]CH30NO+ 1 373.2361 -1.91
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
115.053 1524 37
117.0689 384 9
121.0654 440 10
127.0531 1164 28
128.0609 11976 291
129.0685 41016 999
130.0722 4632 112
131.0476 824 20
133.0625 560 13
141.0677 1376 33
142.0768 364 8
143.0845 960 23
145.0637 1436 34
147.0797 784 19
149.0953 328 7
152.061 980 23
153.0677 968 23
154.0779 524 12
155.084 1172 28
157.0621 420 10
165.0682 3528 85
166.0754 1640 39
167.0839 5828 141
168.0864 600 14
169.0983 428 10
171.0795 1228 29
174.0907 856 20
177.068 668 16
178.0762 18676 454
179.0826 8084 196
181.0625 708 17
181.0983 1204 29
183.0793 3144 76
189.0686 708 17
190.0755 844 20
191.0841 6656 162
192.0914 4828 117
193.0996 12092 294
194.0714 3128 76
194.1031 2092 50
195.0786 2188 53
195.1145 484 11
196.0839 420 10
202.0786 1212 29
203.0832 2936 71
204.0916 2520 61
205.0995 5144 125
206.1075 5752 140
207.079 8624 210
207.1141 3024 73
208.0852 2980 72
208.119 464 11
209.0944 5992 145
210.0972 1088 26
215.0842 2456 59
216.0914 2524 61
217.0996 1212 29
218.1089 624 15
219.0779 752 18
219.1158 612 14
220.0863 2116 51
221.0947 7388 179
221.1319 408 9
222.1018 3860 94
222.1381 304 7
223.108 1392 33
228.092 2368 57
229.0982 2240 54
230.1063 680 16
231.1121 880 21
232.1269 364 8
234.1021 2904 70
235.1079 912 22
236.1183 800 19
239.0847 1288 31
240.0916 2092 50
241.1004 2388 58
242.1069 2700 65
243.1156 4564 111
244.1208 1088 26
245.1286 572 13
246.1324 312 7
249.1251 1108 26
250.1276 300 7
252.0932 864 21
253.1 5648 137
254.1071 9380 228
255.1139 5780 140
256.1234 1824 44
257.0966 1388 33
257.1299 1500 36
258.0991 472 11
265.1005 1320 32
266.1074 1240 30
267.1153 1804 43
268.1234 1152 28
269.0931 912 22
269.1321 1064 25
270.1023 2632 64
270.1383 972 23
271.1089 2700 65
271.1465 1192 29
272.1129 864 21
278.1053 376 9
279.1161 1336 32
280.1211 1080 26
281.1305 1284 31
282.1344 408 9
283.1096 4140 100
283.1449 464 11
284.1155 1536 37
284.1482 380 9
285.1259 7276 177
286.1302 1516 36
294.1387 524 12
297.1253 1060 25
298.1335 3260 79
299.1406 2144 52
300.1485 2416 58
309.1667 696 16
317.2217 592 14
327.1708 784 19
328.1828 352 8
372.2324 1912 46
373.2354 716 17
//
