ACCESSION: MSBNK-UFZ-WANA221013D9F1PH
RECORD_TITLE: Tamoxifen; 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$NAME: Tamoxifen
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-00di-9000000000-22d0cf1c5e5ab08e9cd1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0571 C3H7N+ 1 57.0573 -2.87
  58.0649 C3H8N+ 1 58.0651 -3.83
  70.065 C4H8N+ 1 70.0651 -1.4
  72.0807 C4H10N+ 1 72.0808 -1.27
  91.0543 C7H7+ 1 91.0542 0.45
  105.0699 C8H9+ 1 105.0699 0.15
  107.0491 C7H7O+ 1 107.0491 -0.78
  129.0699 C10H9+ 1 129.0699 0.49
  167.0855 C13H11+ 1 167.0855 0.03
  178.0777 C14H10+ 1 178.0777 0.17
  179.0858 C14H11+ 1 179.0855 1.71
  191.0848 C15H11+ 1 191.0855 -3.63
  192.0927 C15H12+ 1 192.0934 -3.37
  193.1014 C15H13+ 1 193.1012 1.41
  205.1014 C16H13+ 1 205.1012 1.01
  206.1095 C16H14+ 1 206.109 2.2
  207.0808 C15H11O+ 1 207.0804 1.73
  207.1174 C16H15+ 1 207.1168 2.64
  209.0961 C15H13O+ 1 209.0961 0.13
  221.0963 C16H13O+ 1 221.0961 0.72
  243.1171 C19H15+ 1 243.1168 1.03
  253.1009 C20H13+ 1 253.1012 -1.05
  254.1095 C20H14+ 1 254.109 1.9
  270.1041 C20H14O+ 1 270.1039 0.51
  271.1124 C20H15O+ 1 271.1117 2.26
  283.1121 C21H15O+ 1 283.1117 1.15
  285.1277 C21H17O+ 1 285.1274 1.15
  298.1358 C22H18O+ 1 298.1352 1.91
  300.1519 C22H20O+ 1 300.1509 3.43
  372.2323 C26H30NO+ 1 372.2322 0.21
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  57.0571 4559.6 1
  58.0649 33657 12
  70.065 31680.5 12
  72.0807 2626534.2 999
  91.0543 62548.8 23
  105.0699 16300.6 6
  107.0491 7456.7 2
  129.0699 137850.9 52
  167.0855 8651.3 3
  178.0777 16174.2 6
  179.0858 11007.7 4
  191.0848 2961.1 1
  192.0927 5733.9 2
  193.1014 16757.7 6
  205.1014 6230.5 2
  206.1095 8983.8 3
  207.0808 4498.1 1
  207.1174 5994.2 2
  209.0961 14327.6 5
  221.0963 13628.3 5
  243.1171 6907 2
  253.1009 4817.8 1
  254.1095 8026.1 3
  270.1041 3104 1
  271.1124 4222.9 1
  283.1121 4434.2 1
  285.1277 11204.2 4
  298.1358 5780.4 2
  300.1519 5537.1 2
  372.2323 8885.4 3
//