MassBank Record: UF416101



 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: UF416101
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 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$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: splash10-1z50000000-805a5abfb34954ccdc33 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 79.0541 C6H7+ 1 79.0542 -1.46 81.0696 C6H9+ 1 81.0699 -3.61 91.054 C7H7+ 1 91.0542 -2.55 93.0697 C7H9+ 1 93.0699 -1.99 95.0853 C7H11+ 1 95.0855 -2.89 105.0697 C8H9+ 1 105.0699 -1.79 107.0489 C7H7O+ 1 107.0491 -2.59 109.101 C8H13+ 1 109.1012 -1.49 117.0698 C9H9+ 1 117.0699 -0.41 119.0487 C8H7O+ 1 119.0491 -4.03 119.0852 C9H11+ 1 119.0855 -2.82 121.0645 C8H9O+ 1 121.0648 -2.13 123.0438 C7H7O2+ 1 123.0441 -2.26 129.0698 C10H9+ 1 129.0699 -0.68 133.0645 C9H9O+ 1 133.0648 -1.94 133.1007 C10H13+ 1 133.1012 -3.38 135.0802 C9H11O+ 1 135.0804 -2.08 137.0599 C8H9O2+ 1 137.0597 1.28 143.0852 C11H11+ 1 143.0855 -1.99 145.0644 C10H9O+ 1 145.0648 -2.61 147.1167 C11H15+ 1 147.1168 -1.14 149.0595 C9H9O2+ 1 149.0597 -1.18 153.0694 C12H9+ 1 153.0699 -3.43 157.0646 C11H9O+ 1 157.0648 -1.51 159.0802 C11H11O+ 1 159.0804 -1.76 159.116 C12H15+ 1 159.1168 -4.98 161.0594 C10H9O2+ 1 161.0597 -1.95 165.0696 C13H9+ 1 165.0699 -1.67 166.0772 C13H10+ 1 166.0777 -3.07 167.0851 C13H11+ 1 167.0855 -2.62 171.0803 C12H11O+ 1 171.0804 -0.92 173.0594 C11H9O2+ 1 173.0597 -1.89 175.0751 C11H11O2+ 1 175.0754 -1.66 181.0644 C13H9O+ 1 181.0648 -2.26 181.1006 C14H13+ 1 181.1012 -3.06 183.0813 C13H11O+ 1 183.0804 4.8 185.0957 C13H13O+ 1 185.0961 -2.06 194.0727 C14H10O+ 1 194.0726 0.61 195.0801 C14H11O+ 1 195.0804 -1.53 195.1166 C15H15+ 1 195.1168 -1.03 199.075 C13H11O2+ 1 199.0754 -1.7 207.0802 C15H11O+ 1 207.0804 -1.15 208.0886 C15H12O+ 1 208.0883 1.63 209.0959 C15H13O+ 1 209.0961 -0.8 211.1118 C15H15O+ 1 211.1117 0.26 213.0906 C14H13O2+ 1 213.091 -1.95 213.1264 C15H17O+ 1 213.1274 -4.64 214.0987 C14H14O2+ 1 214.0988 -0.82 222.1036 C16H14O+ 1 222.1039 -1.51 223.111 C16H15O+ 1 223.1117 -3.23 223.1478 C17H19+ 1 223.1481 -1.28 227.1064 C15H15O2+ 1 227.1067 -1.04 241.1585 C17H21O+ 1 241.1587 -0.7 251.1424 C18H19O+ 1 251.143 -2.45 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 79.0541 3523.1 19 81.0696 4149.7 22 91.054 3401.5 18 93.0697 5392.7 29 95.0853 2102.1 11 105.0697 3747.6 20 107.0489 185051.4 999 109.101 1957.9 10 117.0698 1938.3 10 119.0487 1627.4 8 119.0852 1573.8 8 121.0645 44455.4 239 123.0438 11461.6 61 129.0698 1619 8 133.0645 12411.9 67 133.1007 1783.3 9 135.0802 58979.5 318 137.0599 3168.5 17 143.0852 2237.1 12 145.0644 6193.1 33 147.1167 2980.9 16 149.0595 4990.8 26 153.0694 2676.3 14 157.0646 3482.9 18 159.0802 5501.4 29 159.116 2265.1 12 161.0594 4878.3 26 165.0696 1436.1 7 166.0772 1366.9 7 167.0851 7008 37 171.0803 5580.3 30 173.0594 21962.8 118 175.0751 7957 42 181.0644 7647.2 41 181.1006 3290.4 17 183.0813 1686.7 9 185.0957 3390.6 18 194.0727 1748.4 9 195.0801 7711.3 41 195.1166 2520 13 199.075 65898.7 355 207.0802 3411.1 18 208.0886 2859.9 15 209.0959 3242.1 17 211.1118 2016.8 10 213.0906 11918 64 213.1264 2500.8 13 214.0987 11227.1 60 222.1036 8796.8 47 223.111 7648.1 41 223.1478 3397.5 18 227.1064 8349.1 45 241.1585 3575 19 251.1424 7022.9 37 //