ACCESSION: MSBNK-Athens_Univ-AU279702
RECORD_TITLE: 17-beta-Estradiol; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 12.011 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$FOCUSED_ION: BASE_PEAK 370.2378
MS$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: splash10-05fr-0090000000-f65d7fb55ed3c4055c71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
157.099 C12H13+ 1 157.1012 -13.7
167.1408 C11H19O+ 1 167.143 -13.62
175.1099 C12H15O+ 1 175.1117 -10.74
191.0846 C15H11+ 1 191.0855 -4.61
224.0639 C18H8+ 1 224.0621 8.36
226.0422 C17H6O+ 1 226.0413 3.92
227.1784 C17H23+ 1 227.1794 -4.3
240.1501 C17H20O+ 1 240.1509 -3.23
255.174 C18H23O+ 1 255.1743 -1.25
256.1765 C17[13]CH23O+ 1 256.1782 -6.8
273.1849 C18H25O2+ 1 273.1849 0.14
274.1873 C17[13]CH25O2+ 1 274.1888 -5.58
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
157.099 424 36
167.1408 308 26
175.1099 432 37
191.0846 344 29
224.0639 1312 114
226.0422 1104 95
227.1784 392 34
240.1501 940 81
255.174 11368 987
256.1765 2072 180
273.1849 11496 999
274.1873 2988 259
//
