MassBank Record: UF423704



 Diethylstilbestrol; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF423704
RECORD_TITLE: Diethylstilbestrol; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4237

CH$NAME: Diethylstilbestrol CH$NAME: 4-[(E)-4-(4-Hydroxyphenyl)hex-3-en-3-yl]phenol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H20O2 CH$EXACT_MASS: 268.1463 CH$SMILES: CC\C(=C(\CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 CH$IUPAC: InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+ CH$LINK: CAS 56-53-1 CH$LINK: CHEBI 41922 CH$LINK: KEGG D00577 CH$LINK: PUBCHEM CID:448537 CH$LINK: INCHIKEY RGLYKWWBQGJZGM-ISLYRVAYSA-N CH$LINK: CHEMSPIDER 395306
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 24.897 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 341.2103 MS$FOCUSED_ION: PRECURSOR_M/Z 269.1536 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0zf0000000-d3b4155751f750945307 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 107.0489 C7H7O+ 1 107.0491 -1.88 107.0855 C8H11+ 1 107.0855 -0.6 121.0645 C8H9O+ 1 121.0648 -2.13 133.0646 C9H9O+ 1 133.0648 -1.71 135.0802 C9H11O+ 1 135.0804 -1.86 137.0593 C8H9O2+ 1 137.0597 -2.61 145.1012 C11H13+ 1 145.1012 0.07 147.1168 C11H15+ 1 147.1168 -0.21 149.0596 C9H9O2+ 1 149.0597 -0.77 159.1168 C12H15+ 1 159.1168 -0.28 161.0591 C10H9O2+ 1 161.0597 -3.65 173.0595 C11H9O2+ 1 173.0597 -1.09 173.0958 C12H13O+ 1 173.0961 -1.58 175.0751 C11H11O2+ 1 175.0754 -1.75 175.1115 C12H15O+ 1 175.1117 -1.27 187.0749 C12H11O2+ 1 187.0754 -2.29 195.0808 C14H11O+ 1 195.0804 2.06 195.117 C15H15+ 1 195.1168 0.69 199.0751 C13H11O2+ 1 199.0754 -1.39 201.0906 C13H13O2+ 1 201.091 -2.02 209.0962 C15H13O+ 1 209.0961 0.37 211.1118 C15H15O+ 1 211.1117 0.04 213.0904 C14H13O2+ 1 213.091 -2.89 214.0986 C14H14O2+ 1 214.0988 -1.11 222.1032 C16H14O+ 1 222.1039 -3.09 223.111 C16H15O+ 1 223.1117 -3.16 223.1478 C17H19+ 1 223.1481 -1.42 227.1062 C15H15O2+ 1 227.1067 -2.12 227.1438 C16H19O+ 1 227.143 3.42 239.1059 C16H15O2+ 1 239.1067 -3.08 241.1219 C16H17O2+ 1 241.1223 -1.49 241.1584 C17H21O+ 1 241.1587 -1.21 251.1426 C18H19O+ 1 251.143 -1.6 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 107.0489 18059.6 261 107.0855 2331.2 33 121.0645 10296.3 148 133.0646 15586.4 225 135.0802 69036.3 999 137.0593 3801.1 55 145.1012 1681.1 24 147.1168 4130.6 59 149.0596 2495.8 36 159.1168 6983.4 101 161.0591 2724.1 39 173.0595 38990.1 564 173.0958 3103.8 44 175.0751 10979.5 158 175.1115 7160.1 103 187.0749 3105.7 44 195.0808 2602.1 37 195.117 2111.8 30 199.0751 58889 852 201.0906 2092.5 30 209.0962 2858.9 41 211.1118 1643.8 23 213.0904 13305.4 192 214.0986 1720.8 24 222.1032 3117.2 45 223.111 8460.8 122 223.1478 3283.2 47 227.1062 7013.5 101 227.1438 2066 29 239.1059 2992 43 241.1219 7729.5 111 241.1584 7331.8 106 251.1426 51889.9 750 //