ACCESSION: MSBNK-UFZ-WANA2210237762PH
RECORD_TITLE: Tamoxifen; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-00di-9100000000-7f42a0e9013cc929ccc9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0492 C3H6N+ 1 56.0495 -4.75
57.057 C3H7N+ 1 57.0573 -4.56
58.0649 C3H8N+ 1 58.0651 -4.37
70.065 C4H8N+ 1 70.0651 -2.06
72.0806 C4H10N+ 1 72.0808 -2.23
91.0542 C7H7+ 1 91.0542 -0.65
103.0541 C8H7+ 1 103.0542 -0.96
105.0698 C8H9+ 1 105.0699 -0.3
107.0491 C7H7O+ 1 107.0491 -0.5
115.054 C9H7+ 1 115.0542 -2.33
128.0621 C10H8+ 1 128.0621 0.15
129.0698 C10H9+ 1 129.0699 -0.44
145.0648 C10H9O+ 1 145.0648 -0.06
152.062 C12H8+ 1 152.0621 -0.65
165.0697 C13H9+ 1 165.0699 -1.01
166.078 C13H10+ 1 166.0777 1.85
167.0854 C13H11+ 1 167.0855 -0.9
178.0778 C14H10+ 1 178.0777 0.37
179.0854 C14H11+ 1 179.0855 -0.65
183.0805 C13H11O+ 1 183.0804 0.43
190.0782 C15H10+ 1 190.0777 2.56
191.0855 C15H11+ 1 191.0855 0
192.0937 C15H12+ 1 192.0934 1.99
193.1009 C15H13+ 1 193.1012 -1.49
194.0729 C14H10O+ 1 194.0726 1.24
202.0776 C16H10+ 1 202.0777 -0.69
203.0856 C16H11+ 1 203.0855 0.22
205.1012 C16H13+ 1 205.1012 0.24
207.0804 C15H11O+ 1 207.0804 -0.3
215.0855 C17H11+ 1 215.0855 -0.35
228.0937 C18H12+ 1 228.0934 1.63
239.0854 C19H11+ 1 239.0855 -0.44
241.1007 C19H13+ 1 241.1012 -1.94
242.11 C19H14+ 1 242.109 3.93
252.0937 C20H12+ 1 252.0934 1.51
253.1013 C20H13+ 1 253.1012 0.36
254.1099 C20H14+ 1 254.109 3.48
265.1016 C21H13+ 1 265.1012 1.41
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
56.0492 14981.6 7
57.057 35523.5 17
58.0649 23244.8 11
70.065 178387.5 88
72.0806 2018455.6 999
91.0542 80114.1 39
103.0541 3566.2 1
105.0698 22393 11
107.0491 7396 3
115.054 8177.2 4
128.0621 37917.4 18
129.0698 76001.9 37
145.0648 4306.4 2
152.062 4326.8 2
165.0697 15962.5 7
166.078 3387.2 1
167.0854 4119.5 2
178.0778 58689.2 29
179.0854 10303.6 5
183.0805 5348.7 2
190.0782 3802.6 1
191.0855 34235.8 16
192.0937 5810 2
193.1009 7868.9 3
194.0729 9466.9 4
202.0776 4999.3 2
203.0856 5041.4 2
205.1012 7610.8 3
207.0804 24815.2 12
215.0855 9681.5 4
228.0937 9149 4
239.0854 8973.9 4
241.1007 9798.3 4
242.11 3482.7 1
252.0937 11676.4 5
253.1013 30446.9 15
254.1099 6361.4 3
265.1016 9809.6 4
//
