ACCESSION: MSBNK-LCSB-LU107304
RECORD_TITLE: Tamoxifen; LC-ESI-QFT; MS2; CE: 60; 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 9071
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9070
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 34226554
MS$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$SPLASH: splash10-00di-9000000000-9935fc6da07a9def7380
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.17
57.0573 C3H7N+ 1 57.0573 0.25
58.0651 C3H8N+ 1 58.0651 0
70.0651 C4H8N+ 1 70.0651 -0.42
71.073 C4H9N+ 1 71.073 0.41
72.0807 C4H10N+ 1 72.0808 -1
91.0542 C7H7+ 1 91.0542 0.1
103.0542 C8H7+ 1 103.0542 0.03
105.0699 C8H9+ 1 105.0699 0.04
107.0491 C7H7O+ 1 107.0491 -0.59
115.0541 C9H7+ 1 115.0542 -0.87
117.0698 C9H9+ 1 117.0699 -0.39
128.062 C10H8+ 1 128.0621 -0.26
129.0698 C10H9+ 1 129.0699 -0.36
145.0646 C10H9O+ 1 145.0648 -1.33
165.0699 C13H9+ 1 165.0699 0.08
166.0777 C13H10+ 1 166.0777 0
167.0855 C13H11+ 1 167.0855 -0.43
178.0776 C14H10+ 1 178.0777 -0.32
179.0854 C14H11+ 1 179.0855 -0.81
183.0806 C13H11O+ 1 183.0804 0.75
191.0855 C15H11+ 1 191.0855 -0.28
192.0933 C15H12+ 1 192.0934 -0.18
193.1013 C15H13+ 1 193.1012 0.8
194.0727 C14H10O+ 1 194.0726 0.63
203.085 C16H11+ 1 203.0855 -2.53
204.0933 C16H12+ 1 204.0934 -0.4
205.1011 C16H13+ 1 205.1012 -0.59
206.1088 C16H14+ 1 206.109 -0.86
207.0805 C15H11O+ 1 207.0804 0.1
208.0882 C15H12O+ 1 208.0883 -0.17
209.0958 C15H13O+ 1 209.0961 -1.16
215.0851 C17H11+ 1 215.0855 -2.16
221.0963 C16H13O+ 1 221.0961 0.85
228.0933 C18H12+ 1 228.0934 -0.04
229.1007 C18H13+ 1 229.1012 -1.95
239.0855 C19H11+ 1 239.0855 -0.1
240.0929 C19H12+ 1 240.0934 -1.99
241.1012 C19H13+ 1 241.1012 0.13
242.1086 C19H14+ 1 242.109 -1.73
243.1163 C19H15+ 1 243.1168 -2.08
252.0929 C20H12+ 1 252.0934 -1.76
253.101 C20H13+ 1 253.1012 -0.82
254.1089 C20H14+ 1 254.109 -0.44
255.1161 C20H15+ 1 255.1168 -2.99
265.1013 C21H13+ 1 265.1012 0.36
270.104 C20H14O+ 1 270.1039 0.43
279.1166 C22H15+ 1 279.1168 -0.83
283.1116 C21H15O+ 1 283.1117 -0.4
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
56.0495 502565.5 26
57.0573 560412.2 29
58.0651 392656.9 20
70.0651 2218011.2 115
71.073 39210.7 2
72.0807 19208480 999
91.0542 631508.7 32
103.0542 38363.6 1
105.0699 148019 7
107.0491 66740 3
115.0541 48356.8 2
117.0698 28978.1 1
128.062 179721.4 9
129.0698 756224.2 39
145.0646 23629.7 1
165.0699 62420.7 3
166.0777 22079.4 1
167.0855 53002.2 2
178.0776 290168.8 15
179.0854 71798.7 3
183.0806 38406.1 1
191.0855 117944.3 6
192.0933 49544.3 2
193.1013 71577.8 3
194.0727 50804.5 2
203.085 34488.1 1
204.0933 19598.5 1
205.1011 35045.4 1
206.1088 35117.9 1
207.0805 153425.8 7
208.0882 19252.7 1
209.0958 25792.4 1
215.0851 30671.7 1
221.0963 45810.9 2
228.0933 43332.3 2
229.1007 20297.6 1
239.0855 27425 1
240.0929 21396.2 1
241.1012 37850.4 1
242.1086 29589.3 1
243.1163 20998.5 1
252.0929 28808.1 1
253.101 104473.4 5
254.1089 63188.8 3
255.1161 25793.8 1
265.1013 32123.8 1
270.104 26735.2 1
279.1166 24569.2 1
283.1116 45661.6 2
//
