ACCESSION: MSBNK-Athens_Univ-AU281705
RECORD_TITLE: 17-alpha-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 12.038 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$FOCUSED_ION: BASE_PEAK 279.1588
MS$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$SPLASH: splash10-004j-0940000000-2bf40c91d37cdff4da98
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0607 C10H8+ 1 128.0621 -10.84
  129.0686 C10H9+ 1 129.0699 -9.85
  141.0688 C11H9+ 1 141.0699 -7.59
  142.0785 C11H10+ 1 142.0777 5.38
  143.083 C11H11+ 1 143.0855 -17.41
  153.0689 C12H9+ 1 153.0699 -6.39
  155.0835 C12H11+ 1 155.0855 -13.18
  156.0906 C12H12+ 1 156.0934 -17.35
  157.0994 C12H13+ 1 157.1012 -11.13
  167.0832 C13H11+ 1 167.0855 -13.8
  168.0927 C13H12+ 1 168.0934 -3.95
  169.0979 C13H13+ 1 169.1012 -19.23
  170.1056 C13H14+ 1 170.109 -19.95
  182.1081 C14H14+ 1 182.109 -5.15
  183.1155 C14H15+ 1 183.1168 -7.43
  195.0807 C14H11O+ 1 195.0804 1.42
  197.132 C15H17+ 1 197.1325 -2.23
  198.1344 C14[13]CH17+ 1 198.1364 -10.17
  210.0089 C16H2O+ 1 210.01 -5.14
  210.1028 C15H14O+ 1 210.1039 -5.3
  211.1106 C15H15O+ 1 211.1117 -5.52
  212.1537 C16H20+ 1 212.156 -10.56
  225.1262 C16H17O+ 1 225.1274 -5.07
  226.0431 C17H6O+ 1 226.0413 7.72
  226.1314 C15[13]CH17O+ 1 226.1313 0.55
  228.0214 C16H4O2+ 1 228.0206 3.72
  240.1503 C17H20O+ 1 240.1509 -2.42
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  128.0607 788 197
  129.0686 1144 286
  141.0688 592 148
  142.0785 736 184
  143.083 452 113
  153.0689 360 90
  155.0835 928 232
  156.0906 484 121
  157.0994 1404 351
  167.0832 880 220
  168.0927 680 170
  169.0979 624 156
  170.1056 384 96
  182.1081 1404 351
  183.1155 864 216
  195.0807 304 76
  197.132 3996 999
  198.1344 796 199
  210.0089 380 95
  210.1028 804 201
  211.1106 664 166
  212.1537 628 157
  225.1262 3184 796
  226.0431 440 110
  226.1314 664 166
  228.0214 880 220
  240.1503 440 110
//