MassBank Record: UF414901



 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: UF414901
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
PUBLICATION: 
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$MASS_SPECTROMETRY: IONIZATION ESI AC$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$CHROMATOGRAPHY: RETENTION_TIME 24.434 min AC$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: splash10-5z30000000-51d28e077b0aefa6aa1c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 83.049 C5H7O+ 1 83.0491 -1.71 100.0755 C5H10NO+ 1 100.0757 -2.35 107.0854 C8H11+ 1 107.0855 -0.96 109.0645 C7H9O+ 1 109.0648 -2.32 121.1007 C9H13+ 1 121.1012 -4.28 143.0859 C11H11+ 1 143.0855 2.59 145.101 C11H13+ 1 145.1012 -1.19 159.1167 C12H15+ 1 159.1168 -0.76 185.1324 C14H17+ 1 185.1325 -0.54 195.1167 C15H15+ 1 195.1168 -0.72 197.1322 C15H17+ 1 197.1325 -1.45 237.1628 C18H21+ 1 237.1638 -4.12 255.1744 C18H23O+ 1 255.1743 0.38 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 83.049 9266.4 325 100.0755 4206.7 147 107.0854 2145.9 75 109.0645 28477.2 999 121.1007 1254.9 44 143.0859 2210.2 77 145.101 2996 105 159.1167 2185.7 76 185.1324 2643.2 92 195.1167 1534.2 53 197.1322 8468 297 237.1628 1935.2 67 255.1744 3062.2 107 //