MassBank Record: RP030301



 ?-Estradiol; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP030301
RECORD_TITLE: ?-Estradiol; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 303

CH$NAME: ?-Estradiol CH$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; Metabolomics Standard CH$FORMULA: C18H24O2 CH$EXACT_MASS: 272.1776 CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O CH$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: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$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 10 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 4.483 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 255.1739 MS$FOCUSED_ION: PRECURSOR_M/Z 273.1849 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-00di-0090000000-984d4e8be50ea22b10a8 PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 69.0692 78 1 80.0577 82 1 81.0694 160 2 95.085 378 5 100.0176 80 1 107.0485 866 12 109.0514 70 1 113.0834 90 1 121.102 94 1 133.0638 76 1 135.1161 664 9 136.1218 120 1 145.0638 180 2 149.1311 214 3 149.997 78 1 153.1278 76 1 159.0799 1564 22 160.0832 178 2 161.0936 78 1 162.0096 112 1 162.1257 76 1 164.0133 80 1 170.0365 84 1 173.0949 604 8 174.0987 98 1 179.1436 120 1 185.0966 312 4 186.0989 216 3 196.0503 70 1 199.1073 80 1 210.0313 74 1 213.1258 116 1 215.0737 78 1 217.1717 92 1 222.0777 76 1 222.1159 76 1 226.1318 88 1 227.1327 106 1 231.0302 70 1 236.1073 70 1 237.0649 82 1 242.1046 74 1 242.1755 86 1 244.1559 72 1 248.1274 100 1 253.1586 682 9 255.174 8966 130 256.1777 1412 20 258.1839 74 1 263.1506 86 1 266.1751 116 1 268.0376 88 1 270.1618 172 2 271.1689 3936 57 272.1762 7522 109 273.1843 68812 999 //