ACCESSION: MSBNK-LCSB-LU107302
RECORD_TITLE: Tamoxifen; LC-ESI-QFT; MS2; CE: 30; 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 9127
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9123
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 29873861
MS$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$SPLASH: splash10-00di-9002000000-2a4df82bd01de941f72d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.65
57.0573 C3H7N+ 1 57.0573 -0.15
58.0651 C3H8N+ 1 58.0651 -0.46
70.0651 C4H8N+ 1 70.0651 -1.07
72.0807 C4H10N+ 1 72.0808 -1.64
91.0542 C7H7+ 1 91.0542 -0.57
105.0698 C8H9+ 1 105.0699 -0.54
107.0491 C7H7O+ 1 107.0491 -0.73
119.0855 C9H11+ 1 119.0855 0.01
129.0697 C10H9+ 1 129.0699 -1.07
167.0853 C13H11+ 1 167.0855 -1.35
178.0773 C14H10+ 1 178.0777 -2.37
179.0852 C14H11+ 1 179.0855 -1.66
207.1167 C16H15+ 1 207.1168 -0.75
209.096 C15H13O+ 1 209.0961 -0.58
221.0958 C16H13O+ 1 221.0961 -1.15
249.127 C18H17O+ 1 249.1274 -1.37
298.135 C22H18O+ 1 298.1352 -0.62
299.1424 C22H19O+ 1 299.143 -1.98
300.1508 C22H20O+ 1 300.1509 -0.28
327.1743 C24H23O+ 1 327.1743 -0.28
372.2321 C26H30NO+ 1 372.2322 -0.35
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
56.0494 78142.8 3
57.0573 91669.5 3
58.0651 564602.5 23
70.0651 480202.4 19
72.0807 24141872 999
91.0542 367130.4 15
105.0698 135922.3 5
107.0491 120320.3 4
119.0855 64411.9 2
129.0697 652144.3 26
167.0853 81639.9 3
178.0773 33109 1
179.0852 47092.7 1
207.1167 214889.4 8
209.096 155822.5 6
221.0958 35842.6 1
249.127 115797 4
298.135 74591 3
299.1424 46344.6 1
300.1508 76150.9 3
327.1743 231659.8 9
372.2321 5954424 246
//
