MassBank Record: RP030303



 ?-Estradiol; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP030303
RECORD_TITLE: ?-Estradiol; LC-ESI-QTOF; MS2; CE: 40; 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 40 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: splash10-0a4i-3900000000-d86e92b2f8a124abf3c4 PK$NUM_PEAK: 68 PK$PEAK: m/z int. rel.int. 57.0337 70 9 66.0465 36 4 71.0488 90 11 74.0607 48 6 81.0327 132 17 81.0692 1762 227 83.0491 128 16 91.0536 984 126 92.0579 152 19 92.0826 54 6 93.0692 2316 298 94.0733 120 15 94.0856 44 5 95.0483 430 55 95.0846 686 88 99.9894 60 7 103.0539 116 14 105.0449 158 20 105.0691 816 105 106.0744 76 9 107.0488 7754 999 107.0852 618 79 108.0079 88 11 108.0526 410 52 109.1007 230 29 119.0608 90 11 119.0861 78 10 121.0645 250 32 123.0439 70 9 124.0193 36 4 131.05 64 8 131.0852 154 19 133.0643 316 40 134.0683 68 8 135.1182 168 21 141.0698 140 18 142.0742 40 5 144.0571 380 48 145.0647 646 83 146.1037 80 10 147.0793 136 17 148.0841 84 10 155.0573 36 4 157.0649 876 112 157.1019 50 6 158.074 126 16 159.0792 1154 148 160.0872 196 25 161.0935 86 11 165.069 80 10 169.0763 138 17 171.0774 142 18 173.0961 168 21 175.0395 100 12 175.0768 142 18 178.0738 56 7 185.0946 186 23 187.1066 58 7 194.093 38 4 195.09 64 8 195.1166 52 6 197.0977 44 5 198.1038 126 16 199.11 66 8 201.1262 42 5 213.1276 254 32 214.1241 42 5 253.1529 44 5 //