ACCESSION: MSBNK-LCSB-LU107306
RECORD_TITLE: Tamoxifen; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1073
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9057
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9056
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 371.2249
CH$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$LINK: CHEMSPIDER
2015313
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.455 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 372.2322
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 35626868.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-00di-9100000000-c9ebe68cd688544cfa19
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.32
55.0178 C3H3O+ 1 55.0178 -0.43
56.0495 C3H6N+ 1 56.0495 0.24
57.0573 C3H7N+ 1 57.0573 0.05
58.0651 C3H8N+ 1 58.0651 -0.13
65.0385 C5H5+ 1 65.0386 -0.79
70.0651 C4H8N+ 1 70.0651 -0.42
71.0729 C4H9N+ 1 71.073 -0.02
72.0807 C4H10N+ 1 72.0808 -0.79
79.0541 C6H7+ 1 79.0542 -1.12
91.0542 C7H7+ 1 91.0542 0.01
95.0491 C6H7O+ 1 95.0491 -0.29
103.0542 C8H7+ 1 103.0542 0.03
105.0699 C8H9+ 1 105.0699 0.33
107.0492 C7H7O+ 1 107.0491 0.62
115.0542 C9H7+ 1 115.0542 0.13
117.0697 C9H9+ 1 117.0699 -1.17
127.0543 C10H7+ 1 127.0542 0.25
128.062 C10H8+ 1 128.0621 -0.14
129.0698 C10H9+ 1 129.0699 -0.48
131.0491 C9H7O+ 1 131.0491 -0.13
141.0697 C11H9+ 1 141.0699 -0.97
145.0648 C10H9O+ 1 145.0648 0.36
152.0622 C12H8+ 1 152.0621 0.93
153.0698 C12H9+ 1 153.0699 -0.75
155.0855 C12H11+ 1 155.0855 -0.3
165.0699 C13H9+ 1 165.0699 0.08
166.0776 C13H10+ 1 166.0777 -0.73
167.0858 C13H11+ 1 167.0855 1.39
177.0702 C14H9+ 1 177.0699 1.99
178.0777 C14H10+ 1 178.0777 0.03
179.0855 C14H11+ 1 179.0855 -0.13
181.0649 C13H9O+ 1 181.0648 0.8
183.0805 C13H11O+ 1 183.0804 0.42
189.0698 C15H9+ 1 189.0699 -0.41
190.0777 C15H10+ 1 190.0777 -0.23
191.0855 C15H11+ 1 191.0855 -0.2
192.0936 C15H12+ 1 192.0934 1.49
194.0726 C14H10O+ 1 194.0726 -0.24
202.0778 C16H10+ 1 202.0777 0.38
203.0855 C16H11+ 1 203.0855 -0.05
204.0933 C16H12+ 1 204.0934 -0.17
205.1013 C16H13+ 1 205.1012 0.38
207.0806 C15H11O+ 1 207.0804 0.69
215.0855 C17H11+ 1 215.0855 -0.1
227.086 C18H11+ 1 227.0855 2.15
228.0935 C18H12+ 1 228.0934 0.49
229.1016 C18H13+ 1 229.1012 1.71
239.0856 C19H11+ 1 239.0855 0.28
240.0925 C19H12+ 1 240.0934 -3.45
241.1009 C19H13+ 1 241.1012 -1.07
252.0932 C20H12+ 1 252.0934 -0.49
253.1012 C20H13+ 1 253.1012 -0.1
254.1093 C20H14+ 1 254.109 1.06
255.1168 C20H15+ 1 255.1168 0
265.1011 C21H13+ 1 265.1012 -0.21
268.0879 C20H12O+ 1 268.0883 -1.43
269.096 C20H13O+ 1 269.0961 -0.21
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
53.0386 15552.3 2
55.0178 10131.5 1
56.0495 965472.9 129
57.0573 860453 115
58.0651 238132.1 31
65.0385 59674.8 8
70.0651 2217677.5 297
71.0729 63957.3 8
72.0807 7435035 999
79.0541 48219.5 6
91.0542 539561.5 72
95.0491 40925.3 5
103.0542 73236.8 9
105.0699 84642.7 11
107.0492 40695.2 5
115.0542 99481.6 13
117.0697 11038.5 1
127.0543 29537.2 3
128.062 502127 67
129.0698 160659.8 21
131.0491 10694.2 1
141.0697 25965.2 3
145.0648 54417.3 7
152.0622 69525.1 9
153.0698 22548.7 3
155.0855 8481.1 1
165.0699 169498.8 22
166.0776 22870.6 3
167.0858 13602.8 1
177.0702 22449.9 3
178.0777 470287.3 63
179.0855 41511 5
181.0649 20817.7 2
183.0805 8362.4 1
189.0698 60519.4 8
190.0777 58097 7
191.0855 171826.9 23
192.0936 20362.6 2
194.0726 32056.5 4
202.0778 82455.9 11
203.0855 50690.1 6
204.0933 14468.4 1
205.1013 12869.4 1
207.0806 93423.5 12
215.0855 67183.1 9
227.086 19849 2
228.0935 56127.7 7
229.1016 11949.5 1
239.0856 121020.2 16
240.0925 22736.1 3
241.1009 53681.9 7
252.0932 187294.2 25
253.1012 94437.3 12
254.1093 20281.3 2
255.1168 9582.3 1
265.1011 44727.5 6
268.0879 11571.9 1
269.096 9174.7 1
//
