ACCESSION: MSBNK-LCSB-LU107303
RECORD_TITLE: Tamoxifen; LC-ESI-QFT; MS2; CE: 45; 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 9106
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9105
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 32767346
MS$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$SPLASH: splash10-00di-9000000000-5a5ef92770164f3ca4d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.17
57.0573 C3H7N+ 1 57.0573 -0.09
58.0651 C3H8N+ 1 58.0651 -0.19
70.0651 C4H8N+ 1 70.0651 -0.63
72.0807 C4H10N+ 1 72.0808 -1.42
91.0542 C7H7+ 1 91.0542 -0.32
105.0698 C8H9+ 1 105.0699 -0.54
107.0491 C7H7O+ 1 107.0491 -0.59
128.062 C10H8+ 1 128.0621 -0.62
129.0698 C10H9+ 1 129.0699 -0.71
147.0805 C10H11O+ 1 147.0804 0.71
165.0697 C13H9+ 1 165.0699 -1.31
167.0854 C13H11+ 1 167.0855 -0.53
171.0804 C12H11O+ 1 171.0804 -0.21
178.0775 C14H10+ 1 178.0777 -1.09
179.0855 C14H11+ 1 179.0855 0.04
191.0849 C15H11+ 1 191.0855 -3.24
192.0935 C15H12+ 1 192.0934 0.93
193.1011 C15H13+ 1 193.1012 -0.39
194.0726 C14H10O+ 1 194.0726 -0.08
205.101 C16H13+ 1 205.1012 -0.81
206.1087 C16H14+ 1 206.109 -1.38
207.0804 C15H11O+ 1 207.0804 0.02
207.1167 C16H15+ 1 207.1168 -0.61
208.0882 C15H12O+ 1 208.0883 -0.32
209.096 C15H13O+ 1 209.0961 -0.44
221.0959 C16H13O+ 1 221.0961 -0.66
222.1037 C16H14O+ 1 222.1039 -1.12
234.1038 C17H14O+ 1 234.1039 -0.31
243.1166 C19H15+ 1 243.1168 -1.08
249.1275 C18H17O+ 1 249.1274 0.28
253.1015 C20H13+ 1 253.1012 1.23
254.1092 C20H14+ 1 254.109 0.82
255.1165 C20H15+ 1 255.1168 -1.13
271.1118 C20H15O+ 1 271.1117 0.28
283.1114 C21H15O+ 1 283.1117 -1.26
285.1271 C21H17O+ 1 285.1274 -0.9
298.135 C22H18O+ 1 298.1352 -0.83
300.1512 C22H20O+ 1 300.1509 1.04
372.2322 C26H30NO+ 1 372.2322 -0.11
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
56.0495 282915 11
57.0573 313615.9 12
58.0651 517916.8 20
70.0651 1532806.8 60
72.0807 25319370 999
91.0542 596680.3 23
105.0698 171922.5 6
107.0491 91444.3 3
128.062 42697.7 1
129.0698 988146.1 38
147.0805 26064.3 1
165.0697 26386.2 1
167.0854 80406.5 3
171.0804 28261.4 1
178.0775 131992.1 5
179.0855 80806.4 3
191.0849 36838.5 1
192.0935 30531.2 1
193.1011 117210.6 4
194.0726 26689.7 1
205.101 43016.5 1
206.1087 67704.8 2
207.0804 61117.5 2
207.1167 35751.5 1
208.0882 31045.9 1
209.096 96644.9 3
221.0959 68348.9 2
222.1037 38572.9 1
234.1038 37087.4 1
243.1166 31838.9 1
249.1275 25557 1
253.1015 26404.8 1
254.1092 51216.6 2
255.1165 27986.9 1
271.1118 34893.3 1
283.1114 48668.5 1
285.1271 79704.2 3
298.135 63558.3 2
300.1512 25719.1 1
372.2322 40541.8 1
//
