ACCESSION: MSBNK-Athens_Univ-AU281706
RECORD_TITLE: 17-alpha-Estradiol; LC-ESI-QTOF; MS2; CE: Ramp 20.6-31.0 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 2817
CH$NAME: 17-alpha-Estradiol
CH$NAME: Alfatradiol
CH$NAME: (8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H24O2
CH$EXACT_MASS: 272.1776300
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@H]2O
CH$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$LINK: CAS
57-91-0
CH$LINK: CHEBI
17160
CH$LINK: KEGG
D07121
CH$LINK: LIPIDMAPS
LMST02010029
CH$LINK: PUBCHEM
CID:68570
CH$LINK: INCHIKEY
VOXZDWNPVJITMN-SFFUCWETSA-N
CH$LINK: CHEMSPIDER
61840
CH$LINK: COMPTOX
DTXSID8022377
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.6-31.0 eV
AC$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 12.033 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$FOCUSED_ION: BASE_PEAK 102.1286
MS$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: splash10-0ab9-0090000000-f87845bc72f857f2a97d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
157.0995 C12H13+ 1 157.1012 -10.93
175.1123 C12H15O+ 1 175.1117 3.37
185.0946 C13H13O+ 1 185.0961 -7.81
203.1073 C13H15O2+ 1 203.1067 3.19
212.1551 C16H20+ 1 212.156 -4.03
224.0649 C18H8+ 1 224.0621 12.56
225.1273 C16H17O+ 1 225.1274 -0.39
226.0411 C17H6O+ 1 226.0413 -1.1
226.1348 C16H18O+ 1 226.1352 -1.98
227.1805 C17H23+ 1 227.1794 4.87
240.1508 C17H20O+ 1 240.1509 -0.14
241.1561 C16[13]CH20O+ 1 241.1548 5.48
255.1738 C18H23O+ 1 255.1743 -1.97
256.1788 C17[13]CH23O+ 1 256.1782 2.15
273.1849 C18H25O2+ 1 273.1849 0.1
274.1902 C17[13]CH25O2+ 1 274.1888 5.15
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
157.0995 880 94
175.1123 404 43
185.0946 776 83
203.1073 412 44
212.1551 928 100
224.0649 708 76
225.1273 1352 145
226.0411 1592 171
226.1348 832 89
227.1805 656 70
240.1508 2312 249
241.1561 384 41
255.1738 9268 999
256.1788 1996 215
273.1849 6696 721
274.1902 1180 127
//
