MassBank Record: UF416103



 Diethylstilbestrol; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF416103
RECORD_TITLE: Diethylstilbestrol; LC-ESI-ITFT; MS2; CE: 35; 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 4161

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 35 (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: splash10-0za0000000-b941d1dd16b8df959d3f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 105.0698 C8H9+ 1 105.0699 -0.49 107.049 C7H7O+ 1 107.0491 -1.52 107.0854 C8H11+ 1 107.0855 -1.03 109.1012 C8H13+ 1 109.1012 0.54 121.0647 C8H9O+ 1 121.0648 -1.05 123.0439 C7H7O2+ 1 123.0441 -1.46 133.0647 C9H9O+ 1 133.0648 -0.91 133.101 C10H13+ 1 133.1012 -1.43 135.0803 C9H11O+ 1 135.0804 -1.29 137.0597 C8H9O2+ 1 137.0597 0.17 145.101 C11H13+ 1 145.1012 -1.3 147.1169 C11H15+ 1 147.1168 0.31 149.0593 C9H9O2+ 1 149.0597 -2.92 159.1168 C12H15+ 1 159.1168 -0.38 161.0595 C10H9O2+ 1 161.0597 -1.19 173.0596 C11H9O2+ 1 173.0597 -0.74 173.0959 C12H13O+ 1 173.0961 -0.97 175.0752 C11H11O2+ 1 175.0754 -0.96 175.1116 C12H15O+ 1 175.1117 -0.75 181.0648 C13H9O+ 1 181.0648 0.27 185.0965 C13H13O+ 1 185.0961 2.14 187.0754 C12H11O2+ 1 187.0754 0.48 195.0807 C14H11O+ 1 195.0804 1.13 195.1174 C15H15+ 1 195.1168 2.8 199.0751 C13H11O2+ 1 199.0754 -1.31 201.0911 C13H13O2+ 1 201.091 0.71 209.096 C15H13O+ 1 209.0961 -0.43 211.1112 C15H15O+ 1 211.1117 -2.56 213.0907 C14H13O2+ 1 213.091 -1.53 213.1267 C15H17O+ 1 213.1274 -3.07 214.0984 C14H14O2+ 1 214.0988 -1.89 222.1035 C16H14O+ 1 222.1039 -1.85 223.1115 C16H15O+ 1 223.1117 -1.24 223.1483 C17H19+ 1 223.1481 0.98 227.1062 C15H15O2+ 1 227.1067 -1.98 227.1432 C16H19O+ 1 227.143 0.87 239.1062 C16H15O2+ 1 239.1067 -1.74 241.1219 C16H17O2+ 1 241.1223 -1.49 241.1585 C17H21O+ 1 241.1587 -0.64 251.1428 C18H19O+ 1 251.143 -1.11 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 105.0698 1391.9 7 107.049 42579.5 239 107.0854 2198.3 12 109.1012 1819.2 10 121.0647 21122.7 118 123.0439 3765.5 21 133.0647 19510.2 109 133.101 2786.2 15 135.0803 177882.7 999 137.0597 4701 26 145.101 1684.5 9 147.1169 4346.4 24 149.0593 2796.1 15 159.1168 9833.9 55 161.0595 3966.1 22 173.0596 59844 336 173.0959 3788.7 21 175.0752 15648.5 87 175.1116 14773.5 82 181.0648 2061.1 11 185.0965 1711.9 9 187.0754 4876.6 27 195.0807 3354.6 18 195.1174 2283.8 12 199.0751 139264.8 782 201.0911 3644.5 20 209.096 4319.2 24 211.1112 1681.1 9 213.0907 19304.7 108 213.1267 1928.5 10 214.0984 1871.5 10 222.1035 3835.3 21 223.1115 12235.9 68 223.1483 6850 38 227.1062 9659.2 54 227.1432 3893.2 21 239.1062 3239.4 18 241.1219 14358.3 80 241.1585 9408.6 52 251.1428 75515.4 424 //