ACCESSION: MSBNK-Athens_Univ-AU279705
RECORD_TITLE: 17-beta-Estradiol; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 11.997 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$FOCUSED_ION: BASE_PEAK 370.2381
MS$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$SPLASH: splash10-002b-0930000000-206ba114cd3687d15ae2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.062 C10H8+ 1 128.0621 -0.12
  129.068 C10H9+ 1 129.0699 -14.85
  141.069 C11H9+ 1 141.0699 -6.39
  142.0758 C11H10+ 1 142.0777 -13.31
  143.0833 C11H11+ 1 143.0855 -15.52
  153.0688 C12H9+ 1 153.0699 -6.9
  155.0855 C12H11+ 1 155.0855 0.01
  156.092 C12H12+ 1 156.0934 -8.53
  157.0637 C11H9O+ 1 157.0648 -6.77
  157.0998 C12H13+ 1 157.1012 -8.62
  167.0855 C13H11+ 1 167.0855 -0.07
  168.0906 C13H12+ 1 168.0934 -16.1
  169.1002 C13H13+ 1 169.1012 -6
  170.1088 C13H14+ 1 170.109 -1.19
  182.1084 C14H14+ 1 182.109 -3.36
  183.1138 C14H15+ 1 183.1168 -16.56
  195.0773 C14H11O+ 1 195.0804 -16.26
  197.0925 C14H13O+ 1 197.0961 -18.42
  197.1323 C15H17+ 1 197.1325 -0.85
  198.136 C14[13]CH17+ 1 198.1364 -1.87
  210.1059 C15H14O+ 1 210.1039 9.33
  211.1094 C15H15O+ 1 211.1117 -11.18
  212.156 C16H20+ 1 212.156 0.08
  225.1271 C16H17O+ 1 225.1274 -1.17
  226.043 C17H6O+ 1 226.0413 7.28
  226.1291 C15[13]CH17O+ 1 226.1313 -9.81
  228.0211 C16H4O2+ 1 228.0206 2.29
  240.1503 C17H20O+ 1 240.1509 -2.34
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  128.062 720 138
  129.068 1168 224
  141.069 824 158
  142.0758 1512 290
  143.0833 464 89
  153.0688 484 92
  155.0855 744 142
  156.092 708 135
  157.0637 344 66
  157.0998 1068 205
  167.0855 924 177
  168.0906 508 97
  169.1002 828 158
  170.1088 352 67
  182.1084 1492 286
  183.1138 976 187
  195.0773 364 69
  197.0925 308 59
  197.1323 5204 999
  198.136 820 157
  210.1059 952 182
  211.1094 512 98
  212.156 840 161
  225.1271 3204 615
  226.043 564 108
  226.1291 840 161
  228.0211 548 105
  240.1503 404 77
//