MassBank Record: UF414903



 17beta estradiol; 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: UF414903
RECORD_TITLE: 17beta estradiol; 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 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$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$CHROMATOGRAPHY: RETENTION_TIME 24.434 min AC$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: splash10-0zo0000000-d2ee002f4c0363c04e83 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 100.0753 C5H10NO+ 1 100.0757 -3.87 109.0644 C7H9O+ 1 109.0648 -3.93 143.085 C11H11+ 1 143.0855 -3.38 145.1008 C11H13+ 1 145.1012 -2.77 147.1166 C11H15+ 1 147.1168 -1.66 159.1164 C12H15+ 1 159.1168 -2.49 181.1008 C14H13+ 1 181.1012 -2.3 185.1324 C14H17+ 1 185.1325 -0.3 195.1167 C15H15+ 1 195.1168 -0.64 197.1321 C15H17+ 1 197.1325 -1.84 199.1113 C14H15O+ 1 199.1117 -1.97 201.1269 C14H17O+ 1 201.1274 -2.67 209.1325 C16H17+ 1 209.1325 -0.11 213.1635 C16H21+ 1 213.1638 -1.25 215.1427 C15H19O+ 1 215.143 -1.66 227.179 C17H23+ 1 227.1794 -1.79 237.1634 C18H21+ 1 237.1638 -1.55 255.174 C18H23O+ 1 255.1743 -1.53 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 100.0753 3610.4 39 109.0644 4549.6 50 143.085 2268.1 24 145.1008 2853.3 31 147.1166 1892.3 20 159.1164 1866.5 20 181.1008 2069.5 22 185.1324 2667.7 29 195.1167 12237.8 134 197.1321 90708.9 999 199.1113 3719.1 40 201.1269 3211.6 35 209.1325 1737.3 19 213.1635 2123.4 23 215.1427 11260.2 124 227.179 1713.2 18 237.1634 28164.8 310 255.174 43172.7 475 //