ACCESSION: MSBNK-UFZ-WANA221025AF82PH
RECORD_TITLE: Tamoxifen; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00di-9100000000-a16449db16b1dc1a4dfe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.54
  57.057 C3H7N+ 1 57.0573 -4.42
  58.0649 C3H8N+ 1 58.0651 -3.98
  70.065 C4H8N+ 1 70.0651 -1.95
  72.0806 C4H10N+ 1 72.0808 -2.02
  91.0542 C7H7+ 1 91.0542 -0.57
  103.0542 C8H7+ 1 103.0542 0.15
  105.0698 C8H9+ 1 105.0699 -0.66
  107.0492 C7H7O+ 1 107.0491 0.64
  115.0542 C9H7+ 1 115.0542 -0.34
  128.062 C10H8+ 1 128.0621 -0.44
  129.0698 C10H9+ 1 129.0699 -0.32
  145.0645 C10H9O+ 1 145.0648 -2.06
  152.0621 C12H8+ 1 152.0621 0.25
  165.0698 C13H9+ 1 165.0699 -0.18
  167.0852 C13H11+ 1 167.0855 -1.99
  178.0777 C14H10+ 1 178.0777 -0.14
  179.0855 C14H11+ 1 179.0855 -0.31
  183.0804 C13H11O+ 1 183.0804 0.01
  190.077 C15H10+ 1 190.0777 -3.46
  191.0854 C15H11+ 1 191.0855 -0.48
  194.0725 C14H10O+ 1 194.0726 -0.41
  202.0781 C16H10+ 1 202.0777 1.95
  203.0856 C16H11+ 1 203.0855 0.52
  207.0805 C15H11O+ 1 207.0804 0.07
  215.0857 C17H11+ 1 215.0855 0.79
  228.0932 C18H12+ 1 228.0934 -0.71
  239.0852 C19H11+ 1 239.0855 -1.33
  241.1014 C19H13+ 1 241.1012 0.78
  252.0933 C20H12+ 1 252.0934 -0.19
  253.1016 C20H13+ 1 253.1012 1.56
  254.1097 C20H14+ 1 254.109 2.76
  265.1002 C21H13+ 1 265.1012 -3.54
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  56.0492 16843.9 15
  57.057 31935.5 29
  58.0649 12154 11
  70.065 137414.7 128
  72.0806 1068563.1 999
  91.0542 47639.4 44
  103.0542 5249.8 4
  105.0698 13372.1 12
  107.0492 4138.5 3
  115.0542 9262.1 8
  128.062 34345.4 32
  129.0698 29661.9 27
  145.0645 2451.4 2
  152.0621 4903.3 4
  165.0698 12360.4 11
  167.0852 2833.5 2
  178.0777 40960.2 38
  179.0855 5687.5 5
  183.0804 3475.9 3
  190.077 1913.6 1
  191.0854 23185.9 21
  194.0725 5572.7 5
  202.0781 4569.7 4
  203.0856 6229.9 5
  207.0805 14568.7 13
  215.0857 6179.1 5
  228.0932 7197.1 6
  239.0852 11288 10
  241.1014 10060.5 9
  252.0933 17431.6 16
  253.1016 17178.5 16
  254.1097 4640.1 4
  265.1002 2699.8 2
//