ACCESSION: MSBNK-UFZ-WANA221111C9CFPH
RECORD_TITLE: 4-Hydroxytamoxifen; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: 4-Hydroxytamoxifen
CH$NAME: 4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C26H29NO2
CH$EXACT_MASS: 387.219829168
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.079 min
MS$FOCUSED_ION: BASE_PEAK 388.228
MS$FOCUSED_ION: PRECURSOR_M/Z 388.2271
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12292502
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-00di-9000000000-81bd61358b5c8f4ea265
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -3.89
70.065 C4H8N+ 1 70.0651 -1.62
72.0806 C4H10N+ 1 72.0808 -1.8
91.0542 C7H7+ 1 91.0542 0.03
105.0698 C8H9+ 1 105.0699 -1.01
107.0491 C7H7O+ 1 107.0491 -0.28
121.0646 C8H9O+ 1 121.0648 -1.33
129.0699 C10H9+ 1 129.0699 0.02
145.0648 C10H9O+ 1 145.0648 0.24
166.1227 C10H16NO+ 1 166.1226 0.11
171.0801 C12H11O+ 1 171.0804 -2.22
183.08 C13H11O+ 1 183.0804 -2.25
194.073 C14H10O+ 1 194.0726 2.01
195.0808 C14H11O+ 1 195.0804 1.93
195.1165 C15H15+ 1 195.1168 -1.56
207.0808 C15H11O+ 1 207.0804 1.8
209.0959 C15H13O+ 1 209.0961 -0.75
221.0959 C16H13O+ 1 221.0961 -1.07
222.1038 C16H14O+ 1 222.1039 -0.37
223.1118 C16H15O+ 1 223.1117 0.25
225.091 C15H13O2+ 1 225.091 -0.03
249.1276 C18H17O+ 1 249.1274 0.66
301.1224 C21H17O2+ 1 301.1223 0.16
314.1305 C22H18O2+ 1 314.1301 1.31
315.1387 C22H19O2+ 1 315.138 2.23
316.1457 C22H20O2+ 1 316.1458 -0.14
343.1689 C24H23O2+ 1 343.1693 -1.07
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
58.0649 18148.6 12
70.065 7662.2 5
72.0806 1420598.1 999
91.0542 17881.7 12
105.0698 4620.2 3
107.0491 20148.9 14
121.0646 4324.8 3
129.0699 46418.7 32
145.0648 34885 24
166.1227 30196.1 21
171.0801 2977.7 2
183.08 3216.5 2
194.073 7406.3 5
195.0808 4376.7 3
195.1165 2929.8 2
207.0808 2080.9 1
209.0959 4815.8 3
221.0959 5018.7 3
222.1038 4058.1 2
223.1118 48203.2 33
225.091 6277.9 4
249.1276 10489.1 7
301.1224 4496.6 3
314.1305 3947.5 2
315.1387 2554.2 1
316.1457 10884.5 7
343.1689 4792.1 3
//
