ACCESSION: MSBNK-UFZ-WANA2211155BE0PH
RECORD_TITLE: 4-Hydroxytamoxifen; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-9100000000-8f1d9289ff6e91a8ed5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -3.37
70.0651 C4H8N+ 1 70.0651 0.12
72.0808 C4H10N+ 1 72.0808 0
91.0544 C7H7+ 1 91.0542 1.88
105.0701 C8H9+ 1 105.0699 2.12
107.0493 C7H7O+ 1 107.0491 1.5
121.065 C8H9O+ 1 121.0648 1.82
128.0621 C10H8+ 1 128.0621 0.25
129.07 C10H9+ 1 129.0699 1.32
145.065 C10H9O+ 1 145.0648 1.5
166.1228 C10H16NO+ 1 166.1226 0.94
194.0727 C14H10O+ 1 194.0726 0.2
195.0803 C14H11O+ 1 195.0804 -0.5
199.0756 C13H11O2+ 1 199.0754 1.44
207.0806 C15H11O+ 1 207.0804 0.55
208.0888 C15H12O+ 1 208.0883 2.68
209.0959 C15H13O+ 1 209.0961 -1.11
221.0971 C16H13O+ 1 221.0961 4.65
222.1039 C16H14O+ 1 222.1039 0.04
225.0911 C15H13O2+ 1 225.091 0.37
301.1232 C21H17O2+ 1 301.1223 3
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
58.0649 4386 9
70.0651 12240.2 26
72.0808 455237.8 999
91.0544 6727.4 14
105.0701 2158.2 4
107.0493 12395.2 27
121.065 2787.6 6
128.0621 1242.9 2
129.07 16720.3 36
145.065 13591.1 29
166.1228 1443.8 3
194.0727 5155.4 11
195.0803 2045 4
199.0756 1121.5 2
207.0806 5863.9 12
208.0888 2712.9 5
209.0959 1244.5 2
221.0971 1510 3
222.1039 3462.3 7
225.0911 1872.9 4
301.1232 3488.8 7
//
