ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER
2015313
CH$LINK: COMPTOX
DTXSID1034187
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//
