ACCESSION: MSBNK-UFZ-WANA221113D9F1PH
RECORD_TITLE: 4-Hydroxytamoxifen; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-00di-9100000000-1e519b0aa4a224b8ffdc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -4.68
  70.065 C4H8N+ 1 70.0651 -2.16
  72.0807 C4H10N+ 1 72.0808 -1.58
  91.0543 C7H7+ 1 91.0542 0.45
  105.0695 C8H9+ 1 105.0699 -3.11
  107.0491 C7H7O+ 1 107.0491 -0.56
  121.0647 C8H9O+ 1 121.0648 -0.76
  129.0699 C10H9+ 1 129.0699 -0.1
  145.0648 C10H9O+ 1 145.0648 -0.07
  166.1226 C10H16NO+ 1 166.1226 -0.44
  194.0726 C14H10O+ 1 194.0726 -0.27
  207.0805 C15H11O+ 1 207.0804 0.18
  208.089 C15H12O+ 1 208.0883 3.34
  209.0969 C15H13O+ 1 209.0961 4.07
  221.096 C16H13O+ 1 221.0961 -0.25
  222.1039 C16H14O+ 1 222.1039 -0.1
  223.1116 C16H15O+ 1 223.1117 -0.7
  301.1223 C21H17O2+ 1 301.1223 -0.04
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  58.0649 5895.7 12
  70.065 4894.3 10
  72.0807 463271.3 999
  91.0543 5548 11
  105.0695 1374.3 2
  107.0491 9739.1 21
  121.0647 1995.4 4
  129.0699 17869.6 38
  145.0648 14026.2 30
  166.1226 4169.6 8
  194.0726 4369 9
  207.0805 1574.7 3
  208.089 1404.3 3
  209.0969 2726.6 5
  221.096 1809.4 3
  222.1039 2879.6 6
  223.1116 4265 9
  301.1223 3760.3 8
//