ACCESSION: MSBNK-Athens_Univ-AU271603
RECORD_TITLE: 4-Hydroxytamoxifen; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 9.120 min
AC$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 388.2276
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$SPLASH: splash10-000i-0449000000-744d4d4c7c28fd45d9a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0641 C8H9O+ 1 121.0648 -5.98
128.0613 C10H8+ 1 128.0621 -5.81
129.069 C10H9+ 1 129.0699 -6.8
130.0722 C9[13]CH9+ 1 130.0738 -12.01
133.0631 C9H9O+ 1 133.0648 -12.72
135.0797 C9H11O+ 1 135.0804 -5.37
145.0635 C10H9O+ 1 145.0648 -8.63
146.0671 C9[13]CH9O+ 1 146.0687 -10.83
165.0686 C13H9+ 1 165.0699 -7.51
166.0766 C13H10+ 1 166.0777 -6.52
166.1216 C10H16NO+ 1 166.1226 -6.43
167.083 C12[13]CH10+ 1 167.0816 8.35
167.1244 C9[13]CH16NO+ 1 167.1265 -13.03
171.0793 C12H11O+ 1 171.0804 -6.64
179.0837 C14H11+ 1 179.0855 -10.19
180.0913 C14H12+ 1 180.0934 -11.16
183.0791 C13H11O+ 1 183.0804 -7.51
193.1015 C15H13+ 1 193.1012 1.62
194.0717 C14H10O+ 1 194.0726 -4.67
195.0789 C14H11O+ 1 195.0804 -7.73
195.1162 C15H15+ 1 195.1168 -3.31
199.0752 C13H11O2+ 1 199.0754 -0.77
205.1009 C16H13+ 1 205.1012 -1.59
207.0806 C15H11O+ 1 207.0804 0.74
208.0866 C15H12O+ 1 208.0883 -7.97
209.0952 C15H13O+ 1 209.0961 -4.17
210.0672 C14H10O2+ 1 210.0675 -1.39
210.0983 C14[13]CH13O+ 1 210.1 -8.25
211.0736 C14H11O2+ 1 211.0754 -8.36
220.0876 C16H12O+ 1 220.0883 -3.02
221.0948 C16H13O+ 1 221.0961 -5.71
222.1029 C16H14O+ 1 222.1039 -4.67
223.1113 C16H15O+ 1 223.1117 -1.87
224.0821 C15H12O2+ 1 224.0832 -4.64
224.1145 C15[13]CH15O+ 1 224.1156 -5.25
225.0897 C15H13O2+ 1 225.091 -5.63
226.0931 C14[13]CH13O2+ 1 226.0949 -7.9
234.1039 C17H14O+ 1 234.1039 -0.22
235.1098 C17H15O+ 1 235.1117 -8.18
236.1187 C17H16O+ 1 236.1196 -3.63
237.0899 C16H13O2+ 1 237.091 -4.64
238.0971 C16H14O2+ 1 238.0988 -7.22
247.1118 C18H15O+ 1 247.1117 0.22
249.127 C18H17O+ 1 249.1274 -1.66
250.1294 C17[13]CH17O+ 1 250.1313 -7.7
258.1024 C19H14O+ 1 258.1039 -5.78
259.112 C19H15O+ 1 259.1117 0.84
260.1197 C19H16O+ 1 260.1196 0.55
270.1037 C20H14O+ 1 270.1039 -0.95
271.1105 C20H15O+ 1 271.1117 -4.54
273.1274 C20H17O+ 1 273.1274 -0.08
286.0989 C20H14O2+ 1 286.0988 0.21
287.1047 C20H15O2+ 1 287.1067 -6.67
287.1428 C21H19O+ 1 287.143 -0.75
296.1205 C22H16O+ 1 296.1196 3.19
297.1272 C22H17O+ 1 297.1274 -0.58
299.1083 C21H15O2+ 1 299.1067 5.41
299.1425 C22H19O+ 1 299.143 -1.85
301.1221 C21H17O2+ 1 301.1223 -0.62
302.1259 C20[13]CH17O2+ 1 302.1262 -1
314.1298 C22H18O2+ 1 314.1301 -0.98
315.137 C22H19O2+ 1 315.138 -3.11
316.1455 C22H20O2+ 1 316.1458 -0.89
317.1491 C21[13]CH20O2+ 1 317.1497 -1.81
318.1487 C20[13]C2H20O2+ 1 318.153 -13.79
325.1601 C24H21O+ 1 325.1587 4.27
331.1309 C25H17N+ 1 331.1356 -14.13
343.1693 C24H23O2+ 1 343.1693 0.14
344.1737 C23[13]CH23O2+ 1 344.1732 1.49
388.2275 C26H30NO2+ 1 388.2271 0.93
389.2308 C25[13]CH30NO2+ 1 389.231 -0.53
390.2342 C24[13]C2H30NO2+ 1 390.2344 -0.32
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
121.0641 3524 16
128.0613 5184 23
129.069 36380 165
130.0722 3964 18
133.0631 1368 6
135.0797 1524 6
145.0635 40580 184
146.0671 3824 17
165.0686 5744 26
166.0766 9068 41
166.1216 29040 132
167.083 2024 9
167.1244 3928 17
171.0793 3392 15
179.0837 1176 5
180.0913 1284 5
183.0791 4744 21
193.1015 1980 9
194.0717 11008 50
195.0789 6060 27
195.1162 2692 12
199.0752 2504 11
205.1009 1104 5
207.0806 3932 17
208.0866 4748 21
209.0952 6188 28
210.0672 1240 5
210.0983 1156 5
211.0736 1252 5
220.0876 2248 10
221.0948 7480 34
222.1029 10684 48
223.1113 59292 269
224.0821 2964 13
224.1145 11008 50
225.0897 6896 31
226.0931 1228 5
234.1039 3536 16
235.1098 2064 9
236.1187 1628 7
237.0899 3316 15
238.0971 4160 18
247.1118 1636 7
249.127 12428 56
250.1294 3096 14
258.1024 1108 5
259.112 2452 11
260.1197 1292 5
270.1037 2556 11
271.1105 1276 5
273.1274 1456 6
286.0989 1972 8
287.1047 4144 18
287.1428 1680 7
296.1205 1164 5
297.1272 1200 5
299.1083 1868 8
299.1425 3332 15
301.1221 12212 55
302.1259 3564 16
314.1298 8304 37
315.137 7520 34
316.1455 25028 113
317.1491 5628 25
318.1487 1144 5
325.1601 1576 7
331.1309 1136 5
343.1693 12316 56
344.1737 3124 14
388.2275 219676 999
389.2308 68260 310
390.2342 8012 36
//
