ACCESSION: MSBNK-Athens_Univ-AU271506
RECORD_TITLE: Tamoxifen; LC-ESI-QTOF; MS2; CE: Ramp 23.0-34.6 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2715

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$EXACT_MASS: 371.2249145
CH$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 10540-29-1
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.0-34.6 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.699 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 372.2326
MS$FOCUSED_ION: PRECURSOR_M/Z 372.2322
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-9005000000-e5ffd4b558c233d8fc3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0491 C3H6N+ 1 56.0495 -6.2
  57.057 C3H7N+ 1 57.0573 -4.84
  58.0646 C3H8N+ 1 58.0651 -8.38
  70.0649 C4H8N+ 1 70.0651 -3.42
  72.0808 C4H10N+ 1 72.0808 1.01
  73.084 C3[13]CH10N+ 1 73.0847 -9.72
  91.0547 C7H7+ 1 91.0542 4.66
  129.0693 C10H9+ 1 129.0699 -4.11
  178.0768 C14H10+ 1 178.0777 -5.15
  193.1 C15H13+ 1 193.1012 -6.07
  207.1163 C16H15+ 1 207.1168 -2.65
  209.0956 C15H13O+ 1 209.0961 -2.12
  221.0952 C16H13O+ 1 221.0961 -3.86
  249.1271 C18H17O+ 1 249.1274 -1.2
  285.1282 C21H17O+ 1 285.1274 2.7
  298.1345 C22H18O+ 1 298.1352 -2.3
  300.1503 C22H20O+ 1 300.1509 -1.92
  327.175 C24H23O+ 1 327.1743 2.05
  372.2326 C26H30NO+ 1 372.2322 1.12
  373.2359 C25[13]CH30NO+ 1 373.2361 -0.65
  374.2389 C24[13]C2H30NO+ 1 374.2394 -1.39
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  56.0491 5756 6
  57.057 7380 8
  58.0646 17644 20
  70.0649 29344 33
  72.0808 863148 999
  73.084 42252 48
  91.0547 13180 15
  129.0693 32872 38
  178.0768 5748 6
  193.1 4388 5
  207.1163 12640 14
  209.0956 8776 10
  221.0952 4452 5
  249.1271 4460 5
  285.1282 4452 5
  298.1345 4652 5
  300.1503 5200 6
  327.175 9892 11
  372.2326 408760 473
  373.2359 149492 173
  374.2389 22364 25
//