ACCESSION: MSBNK-Athens_Univ-AU271606
RECORD_TITLE: 4-Hydroxytamoxifen; LC-ESI-QTOF; MS2; CE: Ramp 23.4-35.0 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 Ramp 23.4-35.0 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$CHROMATOGRAPHY: RETENTION_TIME 8.741 min
AC$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 306.0811
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$SPLASH: splash10-0079-8009000000-6312ca289edd9be43481
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.049 C3H6N+ 1 56.0495 -8.17
57.0571 C3H7N+ 1 57.0573 -3.88
58.0645 C3H8N+ 1 58.0651 -10.97
70.0647 C4H8N+ 1 70.0651 -6.39
72.0805 C4H10N+ 1 72.0808 -4.28
73.0838 C3[13]CH10N+ 1 73.0847 -12
91.0548 C7H7+ 1 91.0542 5.99
129.0693 C10H9+ 1 129.0699 -4.44
145.0638 C10H9O+ 1 145.0648 -7.13
166.1221 C10H16NO+ 1 166.1226 -3.51
194.0724 C14H10O+ 1 194.0726 -0.95
207.0793 C15H11O+ 1 207.0804 -5.59
208.0871 C15H12O+ 1 208.0883 -5.61
209.0942 C15H13O+ 1 209.0961 -9.07
221.0945 C16H13O+ 1 221.0961 -7.07
222.1034 C16H14O+ 1 222.1039 -2.46
223.111 C16H15O+ 1 223.1117 -3.43
224.1151 C15[13]CH15O+ 1 224.1156 -2.39
225.0901 C15H13O2+ 1 225.091 -4.1
249.1291 C18H17O+ 1 249.1274 6.82
270.1046 C20H14O+ 1 270.1039 2.58
301.1219 C21H17O2+ 1 301.1223 -1.23
302.1246 C20[13]CH17O2+ 1 302.1262 -5.31
314.1295 C22H18O2+ 1 314.1301 -1.92
315.1373 C22H19O2+ 1 315.138 -2.05
316.1456 C22H20O2+ 1 316.1458 -0.52
317.1472 C21[13]CH20O2+ 1 317.1497 -7.88
343.1696 C24H23O2+ 1 343.1693 1.07
388.2277 C26H30NO2+ 1 388.2271 1.48
389.2312 C25[13]CH30NO2+ 1 389.231 0.48
390.2331 C24[13]C2H30NO2+ 1 390.2344 -3.21
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
56.049 2412 6
57.0571 2696 7
58.0645 6036 16
70.0647 10956 29
72.0805 365820 999
73.0838 15364 41
91.0548 2272 6
129.0693 9876 26
145.0638 10696 29
166.1221 6680 18
194.0724 3444 9
207.0793 1940 5
208.0871 1940 5
209.0942 2860 7
221.0945 1896 5
222.1034 4052 11
223.111 15216 41
224.1151 3676 10
225.0901 2176 5
249.1291 2512 6
270.1046 1832 5
301.1219 6828 18
302.1246 1976 5
314.1295 2968 8
315.1373 2500 6
316.1456 9276 25
317.1472 2540 6
343.1696 4816 13
388.2277 271376 741
389.2312 107872 294
390.2331 12188 33
//
