MassBank Record: RP030302



 ?-Estradiol; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP030302
RECORD_TITLE: ?-Estradiol; LC-ESI-QTOF; MS2; CE: 20; 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 20 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-0940000000-9380cf90f81d10c0872d PK$NUM_PEAK: 113 PK$PEAK: m/z int. rel.int. 56.0132 56 9 57.0206 44 7 82.0734 138 23 85.0641 178 30 86.1096 76 12 87.1038 44 7 91.0535 182 31 93.069 452 77 95.0848 668 114 97.0657 122 20 100.0747 48 8 103.0057 40 6 107.0489 5688 972 108.0524 418 71 109.0519 80 13 109.1002 626 107 111.0802 60 10 119.0855 56 9 121.0646 296 50 122.1054 110 18 123.09 58 9 123.1048 54 9 125.0609 72 12 130.0042 46 7 133.0155 58 9 133.0529 52 8 133.0636 428 73 135.1163 1718 293 136.004 62 10 136.1215 244 41 137.093 62 10 141.0704 140 23 145.0638 478 81 146.0718 240 41 146.1103 80 13 147.0795 350 59 147.0925 70 11 147.1158 346 59 148.124 38 6 149.1322 448 76 150.1365 120 20 153.1267 52 8 155.1439 48 8 157.0648 442 75 157.1094 84 14 158.1765 62 10 159.0799 5842 999 160.084 418 71 161.0957 94 16 161.1329 208 35 161.2016 50 8 162.0172 36 6 167.0858 104 17 169.1024 36 6 170.129 46 7 172.0879 400 68 173.096 1432 244 174.1004 152 25 175.0738 180 30 175.1807 74 12 177.0896 46 7 177.1278 38 6 178.145 42 7 179.1429 270 46 180.1481 88 15 182.0098 70 11 185.0956 1654 282 186.0422 52 8 186.1027 544 93 187.075 42 7 187.1126 100 17 188.0481 54 9 188.0829 266 45 189.1739 78 13 191.1057 154 26 192.1513 36 6 197.0937 94 16 198.1034 58 9 199.0542 36 6 199.1109 518 88 199.1429 36 6 200.1164 68 11 201.0919 104 17 201.1278 304 51 202.132 52 8 211.1133 162 27 213.1277 494 84 214.1311 138 23 215.1403 86 14 225.1288 120 20 226.0434 58 9 226.1348 192 32 227.1409 134 22 228.1509 176 30 229.1568 112 19 229.1677 40 6 234.0075 106 18 236.1783 38 6 239.1414 46 7 239.9932 38 6 243.1763 46 7 244.1467 158 27 252.0689 44 7 253.1581 1044 178 254.1675 148 25 255.1742 3908 668 256.1783 770 131 257.0927 52 8 264.0764 56 9 270.1602 48 8 271.1467 54 9 272.1773 828 141 273.1842 2324 397 //