MassBank Record: SM861203



 Tamoxifen; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM861203
RECORD_TITLE: Tamoxifen; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8612

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$EXACT_MASS: 371.22491 CH$SMILES: CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 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 Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.018 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 204.138 MS$FOCUSED_ION: PRECURSOR_M/Z 372.2322 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-9006000000-8443975759913521d9cd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0497 C3H6N+ 1 56.0495 3.18 57.0574 C3H7N+ 1 57.0573 2.6 58.0653 C3H8N+ 1 58.0651 2.83 70.0652 C4H8N+ 1 70.0651 0.62 72.0808 C4H10N+ 1 72.0808 0.34 91.0542 C7H7+ 1 91.0542 -0.34 105.0698 C8H9+ 1 105.0699 -0.32 107.0491 C7H7O+ 1 107.0491 -0.15 115.0544 C9H7+ 1 115.0542 1.2 128.0618 C10H8+ 1 128.0621 -1.74 129.0699 C10H9+ 1 129.0699 -0.19 167.0856 C13H11+ 1 167.0855 0.59 178.0777 C14H10+ 1 178.0777 0 179.0854 C14H11+ 1 179.0855 -0.74 191.0852 C15H11+ 1 191.0855 -1.92 192.0937 C15H12+ 1 192.0934 1.69 193.1014 C15H13+ 1 193.1012 1.38 194.0729 C14H10O+ 1 194.0726 1.6 205.1012 C16H13+ 1 205.1012 -0.01 206.109 C16H14+ 1 206.109 -0.07 207.0806 C15H11O+ 1 207.0804 0.81 207.1168 C16H15+ 1 207.1168 -0.19 209.0962 C15H13O+ 1 209.0961 0.7 215.0853 C17H11+ 1 215.0855 -0.85 221.0958 C16H13O+ 1 221.0961 -1.34 249.1275 C18H17O+ 1 249.1274 0.6 253.1012 C20H13+ 1 253.1012 0.27 254.1089 C20H14+ 1 254.109 -0.49 283.1121 C21H15O+ 1 283.1117 1.22 285.1273 C21H17O+ 1 285.1274 -0.36 298.1358 C22H18O+ 1 298.1352 1.87 300.1511 C22H20O+ 1 300.1509 0.87 327.1743 C24H23O+ 1 327.1743 -0.19 372.2322 C26H30NO+ 1 372.2322 0.15 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 56.0497 3446019.8 9 57.0574 3662548.2 10 58.0653 6638387 18 70.0652 21007508 57 72.0808 363270560 999 91.0542 8876492 24 105.0698 2466350.2 6 107.0491 1764359.1 4 115.0544 517916.9 1 128.0618 917225.8 2 129.0699 14853025 40 167.0856 1059520.4 2 178.0777 2263505 6 179.0854 832085.4 2 191.0852 910878.9 2 192.0937 449753.5 1 193.1014 1140439.8 3 194.0729 598890.8 1 205.1012 621466.8 1 206.109 698236.7 1 207.0806 958153.8 2 207.1168 1283772.5 3 209.0962 1616634.4 4 215.0853 569209.9 1 221.0958 635760.6 1 249.1275 821670.4 2 253.1012 796688.8 2 254.1089 463353.8 1 283.1121 485616.2 1 285.1273 1060077 2 298.1358 496083.3 1 300.1511 812248.6 2 327.1743 1349548.8 3 372.2322 272386784 749 //