ACCESSION: MSBNK-Athens_Univ-AU271605
RECORD_TITLE: 4-Hydroxytamoxifen; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 9.086 min
AC$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$SPLASH: splash10-014i-0950000000-edcc4b923cdd5edb0b59
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0537 C9H7+ 1 115.0542 -4.29
116.057 C8[13]CH7+ 1 116.0581 -10.16
117.0697 C9H9+ 1 117.0699 -1.32
119.0483 C8H7O+ 1 119.0491 -6.81
121.027 C7H5O2+ 1 121.0284 -11.83
121.0642 C8H9O+ 1 121.0648 -4.55
126.0453 C10H6+ 1 126.0464 -8.79
127.0537 C10H7+ 1 127.0542 -4.47
128.061 C10H8+ 1 128.0621 -7.83
129.0686 C10H9+ 1 129.0699 -9.73
130.0432 C9H6O+ 1 130.0413 14.29
130.073 C9[13]CH9+ 1 130.0738 -5.93
131.0478 C9H7O+ 1 131.0491 -9.95
132.0553 C9H8O+ 1 132.057 -12.68
133.064 C9H9O+ 1 133.0648 -5.89
141.0685 C11H9+ 1 141.0699 -9.64
143.0847 C11H11+ 1 143.0855 -5.44
144.0555 C10H8O+ 1 144.057 -10.42
145.0638 C10H9O+ 1 145.0648 -6.87
146.067 C9[13]CH9O+ 1 146.0687 -11.34
147.0783 C10H11O+ 1 147.0804 -14.71
149.0223 C11H3N+ 1 149.026 -24.97
152.0603 C12H8+ 1 152.0621 -11.61
153.068 C12H9+ 1 153.0699 -12.56
154.0754 C12H10+ 1 154.0777 -14.95
155.0842 C12H11+ 1 155.0855 -8.63
157.0628 C11H9O+ 1 157.0648 -12.46
164.0616 C13H8+ 1 164.0621 -2.74
165.0686 C13H9+ 1 165.0699 -7.68
166.0764 C13H10+ 1 166.0777 -7.7
167.0812 C12[13]CH10+ 1 167.0816 -2.59
168.0557 C12H8O+ 1 168.057 -7.41
168.0869 C11[13]C2H10+ 1 168.085 11.53
169.0624 C12H9O+ 1 169.0648 -13.93
171.0792 C12H11O+ 1 171.0804 -7.07
176.0626 C14H8+ 1 176.0621 3.37
177.0681 C14H9+ 1 177.0699 -10
178.0759 C14H10+ 1 178.0777 -9.94
179.0831 C14H11+ 1 179.0855 -13.78
180.0555 C13H8O+ 1 180.057 -8.11
180.0908 C14H12+ 1 180.0934 -13.93
181.0645 C13H9O+ 1 181.0648 -1.71
181.0984 C14H13+ 1 181.1012 -15.19
182.0709 C13H10O+ 1 182.0726 -9.62
183.0794 C13H11O+ 1 183.0804 -5.61
184.0834 C12[13]CH11O+ 1 184.0843 -5.13
189.0671 C15H9+ 1 189.0699 -14.92
190.0754 C15H10+ 1 190.0777 -11.87
191.0846 C15H11+ 1 191.0855 -4.86
192.0919 C15H12+ 1 192.0934 -7.62
193.0996 C15H13+ 1 193.1012 -8.12
194.0715 C14H10O+ 1 194.0726 -5.7
195.077 C14H11O+ 1 195.0804 -17.7
195.1173 C15H15+ 1 195.1168 2.46
196.0847 C13[13]CH11O+ 1 196.0843 1.76
197.0586 C13H9O2+ 1 197.0597 -5.7
197.0939 C14H13O+ 1 197.0961 -11.29
198.0656 C12[13]CH9O2+ 1 198.0636 10.2
199.0739 C13H11O2+ 1 199.0754 -7.37
200.0771 C12[13]CH11O2+ 1 200.0793 -10.9
202.0772 C16H10+ 1 202.0777 -2.41
203.0847 C16H11+ 1 203.0855 -4.04
204.0907 C16H12+ 1 204.0934 -12.96
205.0646 C15H9O+ 1 205.0648 -0.75
205.0997 C16H13+ 1 205.1012 -7.41
206.0717 C15H10O+ 1 206.0726 -4.56
206.1042 C16H14+ 1 206.109 -23.32
207.0792 C15H11O+ 1 207.0804 -6.05
208.086 C15H12O+ 1 208.0883 -10.97
209.0929 C15H13O+ 1 209.0961 -15.2
210.0665 C14H10O2+ 1 210.0675 -4.89
210.0989 C14[13]CH13O+ 1 210.1 -5.43
211.0727 C14H11O2+ 1 211.0754 -12.46
215.0855 C17H11+ 1 215.0855 0.04
216.0916 C17H12+ 1 216.0934 -8.2
217.0999 C17H13+ 1 217.1012 -5.99
218.0714 C16H10O+ 1 218.0726 -5.47
219.0803 C16H11O+ 1 219.0804 -0.46
220.0871 C16H12O+ 1 220.0883 -5.25
221.095 C16H13O+ 1 221.0961 -5.11
222.1023 C16H14O+ 1 222.1039 -7.08
223.0743 C15H11O2+ 1 223.0754 -4.73
223.1086 C15[13]CH14O+ 1 223.1078 3.58
224.0795 C15H12O2+ 1 224.0832 -16.53
225.0895 C15H13O2+ 1 225.091 -6.82
226.0741 C18H10+ 1 226.0777 -15.99
226.0913 C14[13]CH13O2+ 1 226.0949 -15.89
227.0831 C18H11+ 1 227.0855 -10.64
228.0933 C18H12+ 1 228.0934 -0.22
229.0997 C18H13+ 1 229.1012 -6.64
230.1042 C18H14+ 1 230.109 -21.08
231.0793 C17H11O+ 1 231.0804 -4.94
232.087 C17H12O+ 1 232.0883 -5.62
233.0947 C17H13O+ 1 233.0961 -6.12
234.1024 C17H14O+ 1 234.1039 -6.53
235.1072 C16[13]CH14O+ 1 235.1078 -2.68
237.0906 C16H13O2+ 1 237.091 -1.92
238.0951 C16H14O2+ 1 238.0988 -15.53
239.086 C19H11+ 1 239.0855 1.96
239.1047 C16H15O2+ 1 239.1067 -8.01
240.092 C19H12+ 1 240.0934 -5.65
241.1007 C19H13+ 1 241.1012 -2.12
242.104 C18[13]CH13+ 1 242.1051 -4.26
244.0865 C18H12O+ 1 244.0883 -7.4
245.0963 C18H13O+ 1 245.0961 0.83
246.1011 C18H14O+ 1 246.1039 -11.65
250.0764 C20H10+ 1 250.0777 -5.14
251.0845 C20H11+ 1 251.0855 -4.28
252.0922 C20H12+ 1 252.0934 -4.38
253.1 C20H13+ 1 253.1012 -4.77
254.1086 C19[13]CH13+ 1 254.1051 13.7
255.0816 C19H11O+ 1 255.0804 4.38
255.1145 C20H15+ 1 255.1168 -9.1
256.0881 C19H12O+ 1 256.0883 -0.68
257.096 C19H13O+ 1 257.0961 -0.37
258.1022 C19H14O+ 1 258.1039 -6.73
259.1092 C19H15O+ 1 259.1117 -9.64
260.1145 C19H16O+ 1 260.1196 -19.3
265.1033 C21H13+ 2 265.1012 8.11
266.1086 C21H14+ 1 266.109 -1.44
267.1161 C21H15+ 1 267.1168 -2.68
268.0865 C20H12O+ 1 268.0883 -6.67
269.0951 C20H13O+ 1 269.0961 -3.52
270.1022 C20H14O+ 1 270.1039 -6.46
271.0751 C19H11O2+ 1 271.0754 -0.94
271.1097 C20H15O+ 1 271.1117 -7.39
272.1162 C20H16O+ 1 272.1196 -12.4
273.09 C19H13O2+ 1 273.091 -3.7
273.1242 C20H17O+ 1 273.1274 -11.84
281.0951 C21H13O+ 1 281.0961 -3.65
282.1036 C21H14O+ 1 282.1039 -1
283.1117 C21H15O+ 1 283.1117 -0.15
284.1192 C21H16O+ 1 284.1196 -1.46
285.0918 C20H13O2+ 1 285.091 2.85
285.1223 C21H17O+ 1 285.1274 -17.99
286.097 C20H14O2+ 1 286.0988 -6.36
286.1332 C21H18O+ 1 286.1352 -6.88
287.1042 C20H15O2+ 1 287.1067 -8.39
295.1114 C22H15O+ 1 295.1117 -1.31
296.1188 C21[13]CH15O+ 1 296.1156 10.58
297.1265 C22H17O+ 1 297.1274 -2.87
298.0977 C21H14O2+ 1 298.0988 -3.8
299.1067 C21H15O2+ 1 299.1067 0.22
300.1122 C21H16O2+ 1 300.1145 -7.61
301.1213 C21H17O2+ 1 301.1223 -3.5
302.1259 C20[13]CH17O2+ 1 302.1262 -1.18
313.1206 C22H17O2+ 1 313.1223 -5.47
314.127 C22H18O2+ 1 314.1301 -10.12
315.1371 C22H19O2+ 1 315.138 -2.57
PK$NUM_PEAK: 149
PK$PEAK: m/z int. rel.int.
115.0537 3596 45
116.057 632 7
117.0697 1740 21
119.0483 980 12
121.027 624 7
121.0642 2508 31
126.0453 588 7
127.0537 3628 45
128.061 17812 223
129.0686 24828 311
130.0432 432 5
130.073 3712 46
131.0478 2364 29
132.0553 524 6
133.064 808 10
141.0685 2280 28
143.0847 908 11
144.0555 1824 22
145.0638 20860 261
146.067 2784 34
147.0783 400 5
149.0223 592 7
152.0603 2432 30
153.068 2420 30
154.0754 772 9
155.0842 1004 12
157.0628 1080 13
164.0616 668 8
165.0686 51880 651
166.0764 79540 999
167.0812 9668 121
168.0557 628 7
168.0869 1124 14
169.0624 1272 15
171.0792 1204 15
176.0626 516 6
177.0681 1940 24
178.0759 8340 104
179.0831 5936 74
180.0555 704 8
180.0908 2276 28
181.0645 3668 46
181.0984 1280 16
182.0709 1676 21
183.0794 5020 63
184.0834 1004 12
189.0671 1800 22
190.0754 2172 27
191.0846 4156 52
192.0919 1588 19
193.0996 3244 40
194.0715 19952 250
195.077 6000 75
195.1173 612 7
196.0847 1320 16
197.0586 2732 34
197.0939 544 6
198.0656 664 8
199.0739 7460 93
200.0771 1152 14
202.0772 3284 41
203.0847 3304 41
204.0907 1588 19
205.0646 600 7
205.0997 2264 28
206.0717 676 8
206.1042 896 11
207.0792 33808 424
208.086 14268 179
209.0929 5624 70
210.0665 6776 85
210.0989 724 9
211.0727 2488 31
215.0855 2036 25
216.0916 1308 16
217.0999 652 8
218.0714 432 5
219.0803 3332 41
220.0871 2868 36
221.095 7460 93
222.1023 6348 79
223.0743 10856 136
223.1086 1864 23
224.0795 3860 48
225.0895 1804 22
226.0741 604 7
226.0913 456 5
227.0831 796 9
228.0933 1020 12
229.0997 1168 14
230.1042 544 6
231.0793 2476 31
232.087 1164 14
233.0947 1264 15
234.1024 2216 27
235.1072 508 6
237.0906 2652 33
238.0951 1424 17
239.086 1092 13
239.1047 608 7
240.092 916 11
241.1007 2732 34
242.104 908 11
244.0865 2440 30
245.0963 2012 25
246.1011 824 10
250.0764 524 6
251.0845 788 9
252.0922 2104 26
253.1 2696 33
254.1086 752 9
255.0816 1136 14
255.1145 964 12
256.0881 1208 15
257.096 4304 54
258.1022 3028 38
259.1092 2116 26
260.1145 764 9
265.1033 592 7
266.1086 624 7
267.1161 596 7
268.0865 1632 20
269.0951 7344 92
270.1022 7040 88
271.0751 408 5
271.1097 4180 52
272.1162 1564 19
273.09 880 11
273.1242 1044 13
281.0951 1660 20
282.1036 1044 13
283.1117 3336 41
284.1192 1444 18
285.0918 1568 19
285.1223 716 8
286.097 3544 44
286.1332 516 6
287.1042 1568 19
295.1114 1284 16
296.1188 492 6
297.1265 500 6
298.0977 456 5
299.1067 3412 42
300.1122 1416 17
301.1213 5752 72
302.1259 1448 18
313.1206 576 7
314.127 604 7
315.1371 1028 12
//
