ACCESSION: MSBNK-Athens_Univ-AU271604
RECORD_TITLE: 4-Hydroxytamoxifen; 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 2716
CH$NAME: 4-Hydroxytamoxifen
CH$NAME: (Z)-4-(1-[4-(Dimethylaminoethoxy)phenyl]-2-phenyl-1-butenyl)phenol
CH$NAME: 4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C26H29NO2
CH$EXACT_MASS: 387.2198292
CH$SMILES: CCC(=C(C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3
CH$LINK: CAS
68392-35-8
CH$LINK: PUBCHEM
CID:63062
CH$LINK: INCHIKEY
TXUZVZSFRXZGTL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
56752
CH$LINK: COMPTOX
DTXSID3037094
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.103 min
AC$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 388.2272
MS$FOCUSED_ION: PRECURSOR_M/Z 388.2271
MS$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$SPLASH: splash10-016s-0971000000-94025b62e04863ee1429
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0536 C9H7+ 1 115.0542 -5.36
117.0693 C9H9+ 1 117.0699 -4.55
118.072 C8[13]CH9+ 1 118.0738 -15.11
119.0481 C8H7O+ 1 119.0491 -8.37
121.0265 C7H5O2+ 1 121.0284 -15.39
121.0636 C8H9O+ 1 121.0648 -10.15
122.0668 C7[13]CH9O+ 1 122.0687 -15.81
127.0528 C10H7+ 1 127.0542 -11.06
128.0606 C10H8+ 1 128.0621 -11.26
129.0687 C10H9+ 1 129.0699 -9.44
130.0719 C9[13]CH9+ 1 130.0738 -14.17
131.0481 C9H7O+ 1 131.0491 -7.91
132.0541 C9H8O+ 1 132.057 -21.96
133.0639 C9H9O+ 1 133.0648 -6.96
135.0801 C9H11O+ 1 135.0804 -2.5
139.0546 C11H7+ 1 139.0542 2.36
141.0688 C11H9+ 1 141.0699 -7.32
143.0841 C11H11+ 1 143.0855 -9.9
144.0558 C10H8O+ 1 144.057 -8.08
145.0635 C10H9O+ 1 145.0648 -9.11
146.0674 C9[13]CH9O+ 1 146.0687 -9.12
147.0789 C10H11O+ 1 147.0804 -10.43
149.0224 C11H3N+ 1 149.026 -24.28
152.0616 C12H8+ 1 152.0621 -2.83
153.0684 C12H9+ 1 153.0699 -9.91
154.0757 C12H10+ 1 154.0777 -13.07
155.0842 C12H11+ 1 155.0855 -8.4
157.0633 C11H9O+ 1 157.0648 -9.32
159.0803 C11H11O+ 1 159.0804 -1.19
164.0604 C13H8+ 1 164.0621 -10.01
165.0685 C13H9+ 1 165.0699 -8.35
166.0762 C13H10+ 1 166.0777 -8.8
166.1212 C10H16NO+ 1 166.1226 -8.94
167.0818 C12[13]CH10+ 1 167.0816 1.15
167.124 C9[13]CH16NO+ 1 167.1265 -15.26
169.0626 C12H9O+ 1 169.0648 -12.98
169.1004 C13H13+ 1 169.1012 -4.79
170.0702 C12H10O+ 1 170.0726 -14.17
171.0795 C12H11O+ 1 171.0804 -5.65
172.0848 C12H12O+ 1 172.0883 -20.18
177.0687 C14H9+ 1 177.0699 -6.55
178.0756 C14H10+ 1 178.0777 -11.63
179.0831 C14H11+ 1 179.0855 -13.33
180.092 C14H12+ 1 180.0934 -7.4
181.0634 C13H9O+ 1 181.0648 -7.44
181.1003 C14H13+ 1 181.1012 -4.99
182.0711 C13H10O+ 1 182.0726 -8.59
183.0787 C13H11O+ 1 183.0804 -9.45
184.0816 C12[13]CH11O+ 1 184.0843 -14.92
185.0594 C12H9O2+ 1 185.0597 -1.88
190.076 C15H10+ 1 190.0777 -9.04
191.0848 C15H11+ 1 191.0855 -3.87
192.0916 C15H12+ 1 192.0934 -9.14
193.0994 C15H13+ 1 193.1012 -8.98
194.0714 C14H10O+ 1 194.0726 -6.25
195.0778 C14H11O+ 1 195.0804 -13.77
195.1159 C15H15+ 1 195.1168 -4.93
196.0812 C13[13]CH11O+ 1 196.0843 -16.19
196.1202 C15H16+ 1 196.1247 -22.81
197.0588 C13H9O2+ 1 197.0597 -4.75
197.0947 C14H13O+ 1 197.0961 -7.07
198.0665 C13H10O2+ 1 198.0675 -5.45
199.0742 C13H11O2+ 1 199.0754 -5.56
200.0768 C12[13]CH11O2+ 1 200.0793 -12.08
202.0775 C16H10+ 1 202.0777 -0.84
203.0831 C16H11+ 1 203.0855 -11.78
204.0921 C16H12+ 1 204.0934 -5.92
205.1001 C16H13+ 1 205.1012 -5.22
206.0723 C15H10O+ 1 206.0726 -1.63
206.1069 C16H14+ 1 206.109 -9.96
207.0795 C15H11O+ 1 207.0804 -4.76
208.0864 C15H12O+ 1 208.0883 -9.16
209.0941 C15H13O+ 1 209.0961 -9.59
210.0664 C14H10O2+ 1 210.0675 -5.48
210.0991 C14[13]CH13O+ 1 210.1 -4.3
211.0735 C14H11O2+ 1 211.0754 -9.03
212.0776 C13[13]CH11O2+ 1 212.0793 -7.93
213.0898 C14H13O2+ 1 213.091 -5.88
215.0845 C17H11+ 1 215.0855 -4.64
216.0911 C17H12+ 1 216.0934 -10.3
217.0992 C17H13+ 1 217.1012 -9.12
219.0791 C16H11O+ 1 219.0804 -6.07
220.0871 C16H12O+ 1 220.0883 -5.36
221.0944 C16H13O+ 1 221.0961 -7.79
221.1287 C17H17+ 1 221.1325 -17.16
222.1026 C16H14O+ 1 222.1039 -6.04
223.0741 C15H11O2+ 1 223.0754 -5.75
223.1097 C16H15O+ 1 223.1117 -8.98
224.0812 C15H12O2+ 1 224.0832 -9
224.1133 C15[13]CH15O+ 1 224.1156 -10.66
225.0892 C15H13O2+ 1 225.091 -7.97
226.0929 C14[13]CH13O2+ 1 226.0949 -8.77
228.0934 C18H12+ 1 228.0934 0.18
229.0995 C18H13+ 1 229.1012 -7.16
231.0811 C17H11O+ 1 231.0804 2.97
231.1153 C18H15+ 1 231.1168 -6.65
232.0859 C17H12O+ 1 232.0883 -10.26
232.1202 C18H16+ 1 232.1247 -19.31
233.0924 C17H13O+ 1 233.0961 -15.91
234.1038 C17H14O+ 1 234.1039 -0.36
235.1082 C17H15O+ 1 235.1117 -14.94
236.0815 C16H12O2+ 1 236.0832 -7.29
236.1178 C16[13]CH15O+ 1 236.1156 9.21
237.0899 C16H13O2+ 1 237.091 -4.75
237.1247 C17H17O+ 1 237.1274 -11.53
238.0971 C16H14O2+ 1 238.0988 -7.23
239.0851 C19H11+ 1 239.0855 -1.84
239.1028 C15[13]CH14O2+ 1 239.1027 0.33
240.0894 C19H12+ 1 240.0934 -16.47
241.1007 C19H13+ 1 241.1012 -2.07
242.1055 C19H14+ 1 242.109 -14.59
243.1153 C19H15+ 1 243.1168 -6.08
244.0865 C18H12O+ 1 244.0883 -7.13
244.1203 C19H16+ 1 244.1247 -17.71
245.0944 C18H13O+ 1 245.0961 -6.85
246.0993 C17[13]CH13O+ 1 246.1 -2.74
247.1097 C18H15O+ 1 247.1117 -8.14
248.1171 C18H16O+ 1 248.1196 -9.78
249.1268 C18H17O+ 1 249.1274 -2.38
250.0962 C17H14O2+ 1 250.0988 -10.51
250.1301 C18H18O+ 1 250.1352 -20.63
251.0833 C20H11+ 1 251.0855 -8.98
251.1041 C17H15O2+ 1 251.1067 -10.09
252.092 C20H12+ 1 252.0934 -5.45
252.1157 C17H16O2+ 1 252.1145 4.74
253.0997 C20H13+ 1 253.1012 -5.68
254.1051 C20H14+ 1 254.109 -15.54
255.0815 C19H11O+ 1 255.0804 4.15
255.1166 C20H15+ 1 255.1168 -0.72
256.0854 C19H12O+ 1 256.0883 -11.36
257.0963 C19H13O+ 1 257.0961 0.76
258.1022 C19H14O+ 1 258.1039 -6.75
259.11 C19H15O+ 1 259.1117 -6.76
260.116 C19H16O+ 1 260.1196 -13.54
261.1245 C18[13]CH16O+ 1 261.1235 4.02
265.0989 C21H13+ 1 265.1012 -8.43
265.1203 C18H17O2+ 1 265.1223 -7.65
267.1134 C21H15+ 1 267.1168 -12.73
268.0845 C20H12O+ 1 268.0883 -13.87
269.0961 C20H13O+ 1 269.0961 -0.13
269.1302 C21H17+ 1 269.1325 -8.59
270.1027 C20H14O+ 1 270.1039 -4.41
271.109 C20H15O+ 1 271.1117 -10.08
272.1169 C20H16O+ 1 272.1196 -9.91
273.0877 C19H13O2+ 1 273.091 -11.98
273.1261 C20H17O+ 1 273.1274 -4.66
274.0963 C19H14O2+ 1 274.0988 -9.33
279.1177 C22H15+ 1 279.1168 3.29
281.0953 C21H13O+ 1 281.0961 -2.65
282.1065 C21H14O+ 1 282.1039 9.17
283.1097 C21H15O+ 1 283.1117 -7.16
284.1186 C21H16O+ 1 284.1196 -3.35
285.0912 C20H13O2+ 1 285.091 0.55
285.1238 C21H17O+ 1 285.1274 -12.48
286.0978 C20H14O2+ 1 286.0988 -3.48
286.1337 C21H18O+ 1 286.1352 -5.34
287.1049 C20H15O2+ 1 287.1067 -6.06
287.1428 C21H19O+ 1 287.143 -0.96
288.1123 C19[13]CH15O2+ 1 288.1106 6.04
289.1139 C19H15NO2+ 1 289.1097 14.46
295.1097 C22H15O+ 1 295.1117 -6.88
296.1165 C22H16O+ 1 296.1196 -10.42
297.1274 C22H17O+ 1 297.1274 0.14
298.1315 C21[13]CH17O+ 1 298.1313 0.79
299.1067 C21H15O2+ 1 299.1067 0.17
299.1414 C22H19O+ 1 299.143 -5.34
300.11 C21H16O2+ 1 300.1145 -14.88
300.1464 C21[13]CH19O+ 1 300.1469 -1.94
301.1212 C21H17O2+ 1 301.1223 -3.69
302.1251 C20[13]CH17O2+ 1 302.1262 -3.58
303.1297 C19[13]C2H17O2+ 1 303.1296 0.61
310.1346 C23H18O+ 1 310.1352 -2.13
313.1199 C22H17O2+ 1 313.1223 -7.69
314.1296 C22H18O2+ 1 314.1301 -1.75
315.1364 C22H19O2+ 1 315.138 -4.95
316.1442 C22H20O2+ 1 316.1458 -5.02
317.1486 C21[13]CH20O2+ 1 317.1497 -3.57
325.1594 C24H21O+ 1 325.1587 2.18
328.1454 C23H20O2+ 1 328.1458 -1.27
331.1309 C25H17N+ 1 331.1356 -14.07
343.1684 C24H23O2+ 1 343.1693 -2.57
388.2259 C26H30NO2+ 1 388.2271 -3.17
389.2329 C25[13]CH30NO2+ 1 389.231 4.8
PK$NUM_PEAK: 183
PK$PEAK: m/z int. rel.int.
115.0536 1760 41
117.0693 1780 42
118.072 316 7
119.0481 632 15
121.0265 492 11
121.0636 3944 93
122.0668 424 10
127.0528 2852 67
128.0606 10896 258
129.0687 42088 999
130.0719 4188 99
131.0481 2152 51
132.0541 428 10
133.0639 1368 32
135.0801 336 7
139.0546 360 8
141.0688 580 13
143.0841 872 20
144.0558 956 22
145.0635 37712 895
146.0674 4172 99
147.0789 876 20
149.0224 328 7
152.0616 772 18
153.0684 1212 28
154.0757 376 8
155.0842 912 21
157.0633 1048 24
159.0803 440 10
164.0604 412 9
165.0685 18000 427
166.0762 35928 852
166.1212 7828 185
167.0818 5608 133
167.124 1204 28
169.0626 936 22
169.1004 308 7
170.0702 356 8
171.0795 2788 66
172.0848 852 20
177.0687 772 18
178.0756 3016 71
179.0831 2560 60
180.092 1660 39
181.0634 1952 46
181.1003 1560 37
182.0711 952 22
183.0787 5268 125
184.0816 756 17
185.0594 396 9
190.076 740 17
191.0848 1748 41
192.0916 928 22
193.0994 3680 87
194.0714 19236 456
195.0778 6420 152
195.1159 1552 36
196.0812 1224 29
196.1202 624 14
197.0588 1628 38
197.0947 912 21
198.0665 808 19
199.0742 6064 143
200.0768 788 18
202.0775 964 22
203.0831 1552 36
204.0921 936 22
205.1001 1988 47
206.0723 460 10
206.1069 1408 33
207.0795 15332 363
208.0864 10808 256
209.0941 8672 205
210.0664 3636 86
210.0991 1872 44
211.0735 2736 64
212.0776 496 11
213.0898 320 7
215.0845 836 19
216.0911 848 20
217.0992 508 12
219.0791 2248 53
220.0871 4072 96
221.0944 8508 201
221.1287 628 14
222.1026 14200 337
223.0741 6364 151
223.1097 10052 238
224.0812 3528 83
224.1133 1536 36
225.0892 5400 128
226.0929 956 22
228.0934 392 9
229.0995 980 23
231.0811 1880 44
231.1153 800 18
232.0859 1356 32
232.1202 400 9
233.0924 932 22
234.1038 3344 79
235.1082 1392 33
236.0815 336 7
236.1178 452 10
237.0899 3696 87
237.1247 372 8
238.0971 4216 100
239.0851 540 12
239.1028 916 21
240.0894 400 9
241.1007 824 19
242.1055 368 8
243.1153 460 10
244.0865 956 22
244.1203 376 8
245.0944 1828 43
246.0993 524 12
247.1097 1040 24
248.1171 472 11
249.1268 1628 38
250.0962 684 16
250.1301 768 18
251.0833 436 10
251.1041 304 7
252.092 664 15
252.1157 488 11
253.0997 1664 39
254.1051 856 20
255.0815 508 12
255.1166 492 11
256.0854 352 8
257.0963 1712 40
258.1022 2568 60
259.11 2532 60
260.116 1420 33
261.1245 356 8
265.0989 300 7
265.1203 448 10
267.1134 384 9
268.0845 732 17
269.0961 4444 105
269.1302 468 11
270.1027 6916 164
271.109 3580 84
272.1169 1564 37
273.0877 1020 24
273.1261 1400 33
274.0963 492 11
279.1177 344 8
281.0953 1280 30
282.1065 1016 24
283.1097 1432 33
284.1186 2256 53
285.0912 1108 26
285.1238 1192 28
286.0978 4392 104
286.1337 792 18
287.1049 3704 87
287.1428 1748 41
288.1123 980 23
289.1139 456 10
295.1097 1104 26
296.1165 1380 32
297.1274 1304 30
298.1315 380 9
299.1067 4064 96
299.1414 2460 58
300.11 2108 50
300.1464 592 14
301.1212 18024 427
302.1251 4636 110
303.1297 440 10
310.1346 436 10
313.1199 1120 26
314.1296 4160 98
315.1364 4432 105
316.1442 4064 96
317.1486 956 22
325.1594 612 14
328.1454 388 9
331.1309 480 11
343.1684 1172 27
388.2259 2736 64
389.2329 1216 28
//
