ACCESSION: MSBNK-LCSB-LU107305
RECORD_TITLE: Tamoxifen; LC-ESI-QFT; MS2; CE: 75; 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 9069
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9068
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 34139910.5
MS$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$SPLASH: splash10-00di-9100000000-1c4433732e7fe61d652e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.51
57.0573 C3H7N+ 1 57.0573 0.38
58.0651 C3H8N+ 1 58.0651 0.2
65.0385 C5H5+ 1 65.0386 -0.55
70.0651 C4H8N+ 1 70.0651 -0.42
71.0729 C4H9N+ 1 71.073 -0.23
72.0807 C4H10N+ 1 72.0808 -0.68
79.054 C6H7+ 1 79.0542 -2.28
91.0543 C7H7+ 1 91.0542 0.26
95.0491 C6H7O+ 1 95.0491 -0.37
103.0542 C8H7+ 1 103.0542 0.11
105.0699 C8H9+ 1 105.0699 0.62
107.0492 C7H7O+ 1 107.0491 0.2
115.0541 C9H7+ 1 115.0542 -0.67
117.0699 C9H9+ 1 117.0699 0.26
128.062 C10H8+ 1 128.0621 -0.02
129.0698 C10H9+ 1 129.0699 -0.24
131.0491 C9H7O+ 1 131.0491 -0.02
141.0699 C11H9+ 1 141.0699 0
145.0648 C10H9O+ 1 145.0648 0.04
152.062 C12H8+ 1 152.0621 -0.28
153.0698 C12H9+ 1 153.0699 -0.25
165.07 C13H9+ 1 165.0699 0.82
166.0775 C13H10+ 1 166.0777 -1.28
167.0853 C13H11+ 1 167.0855 -1.07
178.0777 C14H10+ 1 178.0777 0.11
179.0854 C14H11+ 1 179.0855 -0.72
183.0805 C13H11O+ 1 183.0804 0.25
189.0698 C15H9+ 1 189.0699 -0.25
190.0778 C15H10+ 1 190.0777 0.65
191.0855 C15H11+ 1 191.0855 -0.36
192.0935 C15H12+ 1 192.0934 0.85
193.1015 C15H13+ 1 193.1012 1.67
194.0727 C14H10O+ 1 194.0726 0.39
202.0778 C16H10+ 1 202.0777 0.3
203.085 C16H11+ 1 203.0855 -2.6
204.0935 C16H12+ 1 204.0934 0.87
205.1013 C16H13+ 1 205.1012 0.75
207.0805 C15H11O+ 1 207.0804 0.1
215.0857 C17H11+ 1 215.0855 0.68
219.0795 C16H11O+ 1 219.0804 -4.42
221.0961 C16H13O+ 1 221.0961 -0.11
228.0933 C18H12+ 1 228.0934 -0.45
229.1009 C18H13+ 1 229.1012 -1.08
239.0856 C19H11+ 1 239.0855 0.15
240.0937 C19H12+ 1 240.0934 1.64
241.1014 C19H13+ 1 241.1012 1.02
242.1088 C19H14+ 1 242.109 -0.66
252.0933 C20H12+ 1 252.0934 -0.31
253.1013 C20H13+ 1 253.1012 0.56
254.1089 C20H14+ 1 254.109 -0.5
255.1169 C20H15+ 1 255.1168 0.36
265.1008 C21H13+ 1 265.1012 -1.36
267.1166 C21H15+ 1 267.1168 -0.97
269.0951 C20H13O+ 1 269.0961 -3.62
283.1116 C21H15O+ 1 283.1117 -0.61
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
56.0495 711235.3 55
57.0573 822190.6 64
58.0651 286711.2 22
65.0385 33587.5 2
70.0651 2412249.2 187
71.0729 55549.5 4
72.0807 12824293 999
79.054 37992.6 2
91.0543 596408.9 46
95.0491 23260.4 1
103.0542 71265.9 5
105.0699 104588.9 8
107.0492 52909.8 4
115.0541 72675.8 5
117.0699 12843.8 1
128.062 398732.8 31
129.0698 371054.2 28
131.0491 13317.4 1
141.0699 27338.2 2
145.0648 45497.3 3
152.062 39858 3
153.0698 24026.7 1
165.07 118209 9
166.0775 33346.6 2
167.0853 34547.2 2
178.0777 394067.4 30
179.0854 69791.8 5
183.0805 27071.7 2
189.0698 22036.6 1
190.0778 36324.4 2
191.0855 184670.5 14
192.0935 39514.5 3
193.1015 31765.5 2
194.0727 53098.9 4
202.0778 50237.4 3
203.085 45052.2 3
204.0935 27457.7 2
205.1013 28389 2
207.0805 116743.2 9
215.0857 53663.3 4
219.0795 13209.9 1
221.0961 16430.9 1
228.0933 69465.9 5
229.1009 12847.9 1
239.0856 65673.5 5
240.0937 28056.1 2
241.1014 62676.8 4
242.1088 22013.3 1
252.0933 101865.2 7
253.1013 139254.9 10
254.1089 31627.3 2
255.1169 21259.2 1
265.1008 38719.5 3
267.1166 16449.1 1
269.0951 17049.1 1
283.1116 19558.4 1
//
