MassBank Record: UF414904



 17beta estradiol; 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: UF414904
RECORD_TITLE: 17beta estradiol; 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
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4149

CH$NAME: 17beta estradiol CH$NAME: Estradiol CH$NAME: (8R,9S,13S,14S,17S)-13-Methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H24O2 CH$EXACT_MASS: 272.1776 CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 CH$LINK: CAS 50-28-2 CH$LINK: CHEBI 16469 CH$LINK: KEGG D00105 CH$LINK: LIPIDMAPS LMST02010001 CH$LINK: PUBCHEM CID:5757 CH$LINK: INCHIKEY VOXZDWNPVJITMN-ZBRFXRBCSA-N CH$LINK: CHEMSPIDER 5554
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI 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$CHROMATOGRAPHY: RETENTION_TIME 24.434 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 299.1994 MS$FOCUSED_ION: PRECURSOR_M/Z 273.1849 MS$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: splash10-0002-0960000000-2ad7c6e17386448419df PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 100.0754 C5H10NO+ 1 100.0757 -3.34 109.0645 C7H9O+ 1 109.0648 -2.32 143.0854 C11H11+ 1 143.0855 -1.14 145.101 C11H13+ 1 145.1012 -1.19 147.1169 C11H15+ 1 147.1168 0.83 159.1166 C12H15+ 1 159.1168 -1.43 181.1005 C14H13+ 1 181.1012 -3.57 185.1323 C14H17+ 1 185.1325 -1.12 195.1162 C15H15+ 1 195.1168 -2.99 197.1321 C15H17+ 1 197.1325 -1.99 199.1113 C14H15O+ 1 199.1117 -2.35 201.1264 C14H17O+ 1 201.1274 -4.8 209.1329 C16H17+ 1 209.1325 1.93 213.1636 C16H21+ 1 213.1638 -0.75 215.1425 C15H19O+ 1 215.143 -2.58 227.1783 C17H23+ 1 227.1794 -4.95 237.1633 C18H21+ 1 237.1638 -1.93 255.1738 C18H23O+ 1 255.1743 -2.01 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 100.0754 1606.7 18 109.0645 5291.6 61 143.0854 2546.5 29 145.101 2018 23 147.1169 2123.5 24 159.1166 1815.6 21 181.1005 1985.8 23 185.1323 3098 36 195.1162 12271.7 143 197.1321 85351.7 999 199.1113 1984.9 23 201.1264 2014.4 23 209.1329 2381.7 27 213.1636 2295 26 215.1425 9325 109 227.1783 3117.6 36 237.1633 25444.8 297 255.1738 41573.4 486 //