ACCESSION: MSBNK-Athens_Univ-AU281703
RECORD_TITLE: 17-alpha-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 12.019 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$FOCUSED_ION: BASE_PEAK 279.1584
MS$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$SPLASH: splash10-0a4i-0190000000-8b3b05e2be25c7ed9a4a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  157.0998 C12H13+ 1 157.1012 -8.5
  161.0949 C11H13O+ 1 161.0961 -7.22
  175.1098 C12H15O+ 1 175.1117 -11.35
  185.0945 C13H13O+ 1 185.0961 -8.77
  191.0887 C15H11+ 1 191.0855 16.39
  197.1315 C15H17+ 1 197.1325 -4.83
  203.1078 C13H15O2+ 1 203.1067 5.5
  208.0333 C17H4+ 1 208.0308 12.16
  211.1098 C15H15O+ 1 211.1117 -9.36
  212.156 C16H20+ 1 212.156 0.12
  213.1587 C15[13]CH20+ 1 213.1599 -5.38
  225.1261 C16H17O+ 1 225.1274 -5.58
  226.043 C17H6O+ 1 226.0413 7.5
  226.1343 C16H18O+ 1 226.1352 -4.05
  227.1785 C17H23+ 1 227.1794 -4.28
  228.0252 C16H4O2+ 1 228.0206 20.45
  240.1502 C17H20O+ 1 240.1509 -2.67
  241.1542 C16[13]CH20O+ 1 241.1548 -2.41
  255.1732 C18H23O+ 1 255.1743 -4.34
  256.1761 C17[13]CH23O+ 1 256.1782 -8.23
  273.187 C18H25O2+ 1 273.1849 7.69
  274.1911 C17[13]CH25O2+ 1 274.1888 8.38
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  157.0998 2640 238
  161.0949 344 31
  175.1098 688 62
  185.0945 1656 149
  191.0887 376 33
  197.1315 576 51
  203.1078 436 39
  208.0333 332 29
  211.1098 408 36
  212.156 1892 170
  213.1587 416 37
  225.1261 2696 243
  226.043 2416 218
  226.1343 1048 94
  227.1785 1208 109
  228.0252 404 36
  240.1502 4532 409
  241.1542 956 86
  255.1732 11068 999
  256.1761 2232 201
  273.187 1200 108
  274.1911 336 30
//