ACCESSION: MSBNK-UFZ-WANA221005070APH
RECORD_TITLE: Tamoxifen; LC-ESI-ITFT; MS2; CE: 30%; 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$NAME: Tamoxifen
CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₆H₂₉NO
CH$EXACT_MASS: 371.224914548
CH$SMILES: CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
CH$LINK: CAS 54965-24-1
CH$LINK: CHEBI 41774
CH$LINK: KEGG D08559
CH$LINK: PUBCHEM CID:2733526
CH$LINK: INCHIKEY NKANXQFJJICGDU-QPLCGJKRSA-N
CH$LINK: CHEMSPIDER 2015313
CH$LINK: COMPTOX DTXSID1034187

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385
AC$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 10.962 min

MS$FOCUSED_ION: BASE_PEAK 372.2328
MS$FOCUSED_ION: PRECURSOR_M/Z 372.2322
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 36657664
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$SPLASH: splash10-00di-9005000000-dca85581e19ebb07ce36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0806 C4H10N+ 1 72.0808 -2.49
  107.0491 C7H7O+ 1 107.0491 0.07
  129.0699 C10H9+ 1 129.0699 0.14
  167.0856 C13H11+ 1 167.0855 0.45
  207.1168 C16H15+ 1 207.1168 0.01
  209.0964 C15H13O+ 1 209.0961 1.54
  221.0966 C16H13O+ 1 221.0961 2.42
  249.1276 C18H17O+ 1 249.1274 0.92
  271.1125 C20H15O+ 1 271.1117 2.84
  298.1348 C22H18O+ 1 298.1352 -1.29
  299.1429 C22H19O+ 1 299.143 -0.32
  300.1507 C22H20O+ 1 300.1509 -0.56
  327.1745 C24H23O+ 1 327.1743 0.35
  372.2322 C26H30NO+ 1 372.2322 -0.09
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  72.0806 1762031.9 999
  107.0491 4715.5 2
  129.0699 43628.8 24
  167.0856 7361 4
  207.1168 30268.3 17
  209.0964 14520.2 8
  221.0966 3565.2 2
  249.1276 9875.7 5
  271.1125 3086 1
  298.1348 3081.1 1
  299.1429 4494.3 2
  300.1507 5616.4 3
  327.1745 25908 14
  372.2322 1095454.2 621
//