ACCESSION: MSBNK-UFZ-WANA2210155BE0PH
RECORD_TITLE: Tamoxifen; 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$NAME: Tamoxifen
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 10.976 min

MS$FOCUSED_ION: BASE_PEAK 372.2331
MS$FOCUSED_ION: PRECURSOR_M/Z 372.2322
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21360664
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$SPLASH: splash10-00di-9000000000-626262bdc8f02565bbed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.057 C3H7N+ 1 57.0573 -4.67
  58.0649 C3H8N+ 1 58.0651 -4.22
  70.065 C4H8N+ 1 70.0651 -1.84
  72.0806 C4H10N+ 1 72.0808 -1.9
  91.0542 C7H7+ 1 91.0542 -0.22
  105.0698 C8H9+ 1 105.0699 -0.28
  107.0491 C7H7O+ 1 107.0491 -0.13
  128.0621 C10H8+ 1 128.0621 0.37
  129.0699 C10H9+ 1 129.0699 -0.1
  167.0855 C13H11+ 1 167.0855 -0.42
  178.0777 C14H10+ 1 178.0777 -0.09
  179.0857 C14H11+ 1 179.0855 0.85
  183.0801 C13H11O+ 1 183.0804 -1.91
  191.0855 C15H11+ 1 191.0855 0.04
  192.093 C15H12+ 1 192.0934 -1.62
  193.1012 C15H13+ 1 193.1012 -0.1
  194.0731 C14H10O+ 1 194.0726 2.48
  205.1013 C16H13+ 1 205.1012 0.41
  206.1088 C16H14+ 1 206.109 -0.91
  207.0804 C15H11O+ 1 207.0804 0.03
  209.0965 C15H13O+ 1 209.0961 1.88
  221.0962 C16H13O+ 1 221.0961 0.31
  243.1166 C19H15+ 1 243.1168 -0.73
  253.1014 C20H13+ 1 253.1012 1.06
  254.1088 C20H14+ 1 254.109 -0.68
  270.1031 C20H14O+ 1 270.1039 -2.99
  283.1122 C21H15O+ 1 283.1117 1.47
  285.1278 C21H17O+ 1 285.1274 1.36
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  57.057 4582.1 3
  58.0649 14323.7 10
  70.065 35757.2 25
  72.0806 1381441 999
  91.0542 38360.2 27
  105.0698 14011.4 10
  107.0491 5552.8 4
  128.0621 3478.7 2
  129.0699 73417.2 53
  167.0855 5094.3 3
  178.0777 14528.2 10
  179.0857 7178.9 5
  183.0801 2318.1 1
  191.0855 8338.1 6
  192.093 5099.5 3
  193.1012 9971.8 7
  194.0731 3095.2 2
  205.1013 3793.2 2
  206.1088 4237.5 3
  207.0804 7720.6 5
  209.0965 4941.1 3
  221.0962 5925.5 4
  243.1166 3222.9 2
  253.1014 7216.3 5
  254.1088 7319.5 5
  270.1031 2391.8 1
  283.1122 3999.4 2
  285.1278 4379.5 3
//