ACCESSION: MSBNK-Athens_Univ-AU279703
RECORD_TITLE: 17-beta-Estradiol; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2797
CH$NAME: 17-beta-Estradiol
CH$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: 272.1776300
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$LINK: CHEMSPIDER
5554
CH$LINK: COMPTOX
DTXSID0020573
AC$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.002 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 370.2377
MS$FOCUSED_ION: PRECURSOR_M/Z 273.1849
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0a4i-0190000000-8f94a3456130f24dd9dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
129.0698 C10H9+ 1 129.0699 -0.51
157.1002 C12H13+ 1 157.1012 -6.07
175.1118 C12H15O+ 1 175.1117 0.55
185.0951 C13H13O+ 1 185.0961 -5.38
197.1313 C15H17+ 1 197.1325 -6.03
198.1386 C15H18+ 1 198.1403 -8.39
212.1556 C16H20+ 1 212.156 -1.81
213.1603 C16H21+ 1 213.1638 -16.39
225.1276 C16H17O+ 1 225.1274 0.71
226.0425 C17H6O+ 1 226.0413 5.03
226.1322 C16H18O+ 1 226.1352 -13.15
227.1776 C17H23+ 1 227.1794 -8.19
228.1826 C17H24+ 1 228.1873 -20.59
240.1499 C17H20O+ 1 240.1509 -3.9
241.1529 C16[13]CH20O+ 1 241.1548 -7.79
255.1734 C18H23O+ 1 255.1743 -3.64
256.1772 C17[13]CH23O+ 1 256.1782 -3.97
257.1783 C16[13]C2H23O+ 1 257.1816 -12.83
273.1846 C18H25O2+ 1 273.1849 -0.99
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
129.0698 348 32
157.1002 1748 164
175.1118 564 52
185.0951 920 86
197.1313 552 51
198.1386 432 40
212.1556 1300 122
213.1603 384 36
225.1276 2452 230
226.0425 2236 209
226.1322 1068 100
227.1776 1136 106
228.1826 380 35
240.1499 4148 389
241.1529 1180 110
255.1734 10640 999
256.1772 2648 248
257.1783 328 30
273.1846 1216 114
//
