ACCESSION: MSBNK-UFZ-WANA2210213166PH
RECORD_TITLE: Tamoxifen; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 10.986 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 19754200
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$SPLASH: splash10-00di-9100000000-fb3e28e4952db753100d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.057 C3H7N+ 1 57.0573 -4.82
  70.065 C4H8N+ 1 70.0651 -2.06
  72.0806 C4H10N+ 1 72.0808 -2.13
  91.0542 C7H7+ 1 91.0542 -0.82
  105.0698 C8H9+ 1 105.0699 -0.44
  107.0491 C7H7O+ 1 107.0491 -0.36
  115.0542 C9H7+ 1 115.0542 -0.4
  128.0619 C10H8+ 1 128.0621 -1.04
  129.0698 C10H9+ 1 129.0699 -0.32
  165.0698 C13H9+ 1 165.0699 -0.36
  167.0853 C13H11+ 1 167.0855 -1.44
  178.0776 C14H10+ 1 178.0777 -0.4
  179.0855 C14H11+ 1 179.0855 0.03
  183.0801 C13H11O+ 1 183.0804 -1.65
  191.0854 C15H11+ 1 191.0855 -0.64
  192.093 C15H12+ 1 192.0934 -1.82
  193.1016 C15H13+ 1 193.1012 2.38
  194.0728 C14H10O+ 1 194.0726 0.69
  203.0858 C16H11+ 1 203.0855 1.5
  205.1019 C16H13+ 1 205.1012 3.66
  207.0803 C15H11O+ 1 207.0804 -0.89
  215.0854 C17H11+ 1 215.0855 -0.63
  221.0966 C16H13O+ 1 221.0961 2.3
  228.0937 C18H12+ 1 228.0934 1.69
  239.0856 C19H11+ 1 239.0855 0.46
  241.1005 C19H13+ 1 241.1012 -2.7
  242.1088 C19H14+ 1 242.109 -0.86
  253.1012 C20H13+ 1 253.1012 0.18
  254.1091 C20H14+ 1 254.109 0.54
  265.1005 C21H13+ 1 265.1012 -2.62
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  57.057 29564.5 7
  70.065 207887 49
  72.0806 4197801 999
  91.0542 134733.4 32
  105.0698 43143.3 10
  107.0491 14484.7 3
  115.0542 8982.6 2
  128.0619 37722.2 8
  129.0698 180927.3 43
  165.0698 16546.1 3
  167.0853 10950.8 2
  178.0776 82747.9 19
  179.0855 24964.9 5
  183.0801 11503.7 2
  191.0854 45912.9 10
  192.093 15701 3
  193.1016 20879.4 4
  194.0728 22009 5
  203.0858 8190 1
  205.1019 12480.8 2
  207.0803 36799.3 8
  215.0854 11922.4 2
  221.0966 10423.2 2
  228.0937 12291.9 2
  239.0856 9428.5 2
  241.1005 10112.6 2
  242.1088 11210.5 2
  253.1012 48631.7 11
  254.1091 27014.6 6
  265.1005 12277.7 2
//