ACCESSION: MSBNK-Athens_Univ-AU271503
RECORD_TITLE: Tamoxifen; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 10.726 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$FOCUSED_ION: BASE_PEAK 372.2327
MS$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: splash10-00di-0469000000-b8f8386931bb4e003d67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0637 C8H9O+ 1 121.0648 -9.39
128.0611 C10H8+ 1 128.0621 -7.65
129.0689 C10H9+ 1 129.0699 -7.54
130.0721 C9[13]CH9+ 1 130.0738 -12.54
143.0838 C11H11+ 1 143.0855 -11.78
145.0633 C10H9O+ 1 145.0648 -10.46
147.0791 C10H11O+ 1 147.0804 -9.29
155.0846 C12H11+ 1 155.0855 -5.96
165.0688 C13H9+ 1 165.0699 -6.74
167.0844 C13H11+ 1 167.0855 -7
168.0871 C12[13]CH11+ 1 168.0894 -13.87
171.079 C12H11O+ 1 171.0804 -8.21
174.0897 C11H12NO+ 1 174.0913 -9.22
178.0761 C14H10+ 1 178.0777 -8.77
179.0837 C14H11+ 1 179.0855 -10.2
180.0884 C13[13]CH11+ 1 180.0894 -5.79
181.1 C14H13+ 1 181.1012 -6.54
183.079 C13H11O+ 1 183.0804 -8.13
191.0845 C15H11+ 1 191.0855 -5.57
192.0917 C15H12+ 1 192.0934 -8.83
193.1 C15H13+ 1 193.1012 -6.29
194.0717 C14H10O+ 1 194.0726 -4.71
194.1024 C14[13]CH13+ 1 194.1051 -13.57
195.0809 C14H11O+ 1 195.0804 2.27
203.0832 C16H11+ 1 203.0855 -11.69
205.1 C16H13+ 1 205.1012 -5.55
206.1074 C16H14+ 1 206.109 -8.01
207.0793 C15H11O+ 1 207.0804 -5.46
207.1156 C16H15+ 1 207.1168 -5.79
208.0855 C15H12O+ 1 208.0883 -13.31
208.1187 C15[13]CH15+ 1 208.1207 -9.61
209.0947 C15H13O+ 1 209.0961 -6.48
210.0982 C14[13]CH13O+ 1 210.1 -8.36
215.0843 C17H11+ 1 215.0855 -5.51
216.0927 C17H12+ 1 216.0934 -3.09
219.1143 C17H15+ 1 219.1168 -11.59
220.0867 C16H12O+ 1 220.0883 -6.89
221.0954 C16H13O+ 1 221.0961 -3.32
222.1017 C16H14O+ 1 222.1039 -10.04
223.1086 C16H15O+ 1 223.1117 -14.29
229.1009 C18H13+ 1 229.1012 -1.13
231.1165 C18H15+ 1 231.1168 -1.48
233.1326 C18H17+ 1 233.1325 0.73
234.1025 C17H14O+ 1 234.1039 -6.02
235.1112 C17H15O+ 1 235.1117 -2.43
236.1186 C17H16O+ 1 236.1196 -3.9
240.0918 C19H12+ 1 240.0934 -6.29
241.1008 C19H13+ 1 241.1012 -1.49
242.1086 C19H14+ 1 242.109 -1.81
243.1165 C19H15+ 1 243.1168 -1.43
244.1199 C18[13]CH15+ 1 244.1207 -3.25
249.1266 C18H17O+ 1 249.1274 -3.12
250.1302 C17[13]CH17O+ 1 250.1313 -4.48
253.0989 C20H13+ 1 253.1012 -8.87
254.1092 C20H14+ 1 254.109 0.75
255.1155 C20H15+ 1 255.1168 -5.35
256.1236 C20H16+ 1 256.1247 -4.3
257.0975 C19H13O+ 1 257.0961 5.59
257.1318 C20H17+ 1 257.1325 -2.56
266.1066 C21H14+ 1 266.109 -8.95
270.1038 C20H14O+ 1 270.1039 -0.47
270.1386 C21H18+ 1 270.1403 -6.38
271.1107 C20H15O+ 1 271.1117 -3.8
271.1466 C21H19+ 1 271.1481 -5.58
272.1171 C19[13]CH15O+ 1 272.1156 5.19
280.1266 C22H16+ 1 280.1247 7.11
281.132 C22H17+ 1 281.1325 -1.64
283.1125 C21H15O+ 1 283.1117 2.62
283.1472 C22H19+ 1 283.1481 -3.18
284.1166 C21H16O+ 1 284.1196 -10.42
285.1263 C21H17O+ 1 285.1274 -3.76
286.1314 C20[13]CH17O+ 1 286.1313 0.28
297.1257 C22H17O+ 1 297.1274 -5.72
298.1347 C22H18O+ 1 298.1352 -1.86
299.1417 C22H19O+ 1 299.143 -4.43
300.1496 C22H20O+ 1 300.1509 -4.31
301.1547 C21[13]CH20O+ 1 301.1548 -0.08
309.1638 C24H21+ 1 309.1638 -0.08
317.2218 C24H29+ 1 317.2264 -14.29
327.1745 C24H23O+ 1 327.1743 0.48
328.1761 C23[13]CH23O+ 1 328.1782 -6.46
372.2322 C26H30NO+ 1 372.2322 0.07
373.2355 C25[13]CH30NO+ 1 373.2361 -1.66
374.2383 C24[13]C2H30NO+ 1 374.2394 -2.96
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
121.0637 792 5
128.0611 5656 36
129.0689 47744 309
130.0721 6008 38
143.0838 976 6
145.0633 1120 7
147.0791 1476 9
155.0846 896 5
165.0688 984 6
167.0844 6256 40
168.0871 936 6
171.079 1840 11
174.0897 988 6
178.0761 8196 53
179.0837 6192 40
180.0884 1056 6
181.1 1112 7
183.079 2336 15
191.0845 1912 12
192.0917 2144 13
193.1 6712 43
194.0717 1176 7
194.1024 928 6
195.0809 1452 9
203.0832 832 5
205.1 3504 22
206.1074 5584 36
207.0793 2924 18
207.1156 17364 112
208.0855 2288 14
208.1187 2888 18
209.0947 13228 85
210.0982 2040 13
215.0843 988 6
216.0927 1144 7
219.1143 1568 10
220.0867 1796 11
221.0954 8728 56
222.1017 3820 24
223.1086 1500 9
229.1009 1304 8
231.1165 2796 18
233.1326 1068 6
234.1025 2208 14
235.1112 1504 9
236.1186 2868 18
240.0918 884 5
241.1008 1000 6
242.1086 1148 7
243.1165 3904 25
244.1199 1024 6
249.1266 8616 55
250.1302 1644 10
253.0989 1640 10
254.1092 3776 24
255.1155 2812 18
256.1236 1428 9
257.0975 1092 7
257.1318 1924 12
266.1066 988 6
270.1038 2404 15
270.1386 1180 7
271.1107 4152 26
271.1466 1984 12
272.1171 1072 6
280.1266 976 6
281.132 1500 9
283.1125 2180 14
283.1472 1480 9
284.1166 1512 9
285.1263 7740 50
286.1314 1888 12
297.1257 1384 8
298.1347 8940 57
299.1417 5656 36
300.1496 11120 72
301.1547 1916 12
309.1638 1308 8
317.2218 972 6
327.1745 13664 88
328.1761 3720 24
372.2322 154008 999
373.2355 42780 277
374.2383 5396 35
//
