ACCESSION: MSBNK-Athens_Univ-AU281704
RECORD_TITLE: 17-alpha-Estradiol; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 12.036 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$FOCUSED_ION: BASE_PEAK 279.1582
MS$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$SPLASH: splash10-004i-0690000000-db2156957f8d4c281d6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.065 C10H8+ 1 128.0621 22.79
  129.0683 C10H9+ 1 129.0699 -11.84
  141.0685 C11H9+ 1 141.0699 -9.85
  142.077 C11H10+ 1 142.0777 -4.65
  143.0833 C11H11+ 1 143.0855 -15.49
  155.0847 C12H11+ 1 155.0855 -5.18
  157.0646 C11H9O+ 1 157.0648 -1.46
  157.1001 C12H13+ 1 157.1012 -6.76
  158.104 C11[13]CH13+ 1 158.1051 -7.03
  182.107 C14H14+ 1 182.109 -11.17
  183.117 C14H15+ 1 183.1168 1.03
  185.0956 C13H13O+ 1 185.0961 -2.88
  191.085 C15H11+ 1 191.0855 -2.78
  197.131 C15H17+ 1 197.1325 -7.33
  198.1385 C15H18+ 1 198.1403 -9.24
  211.1098 C15H15O+ 1 211.1117 -9.15
  212.1553 C16H20+ 1 212.156 -2.93
  213.1587 C15[13]CH20+ 1 213.1599 -5.34
  225.1268 C16H17O+ 1 225.1274 -2.48
  226.0441 C17H6O+ 1 226.0413 12.27
  226.1305 C15[13]CH17O+ 1 226.1313 -3.69
  227.1775 C17H23+ 1 227.1794 -8.42
  228.0217 C16H4O2+ 1 228.0206 4.84
  240.1502 C17H20O+ 1 240.1509 -2.64
  241.1525 C16[13]CH20O+ 1 241.1548 -9.24
  255.1727 C18H23O+ 1 255.1743 -6.55
  256.1776 C17[13]CH23O+ 1 256.1782 -2.43
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  128.065 316 55
  129.0683 1132 199
  141.0685 320 56
  142.077 888 156
  143.0833 460 81
  155.0847 388 68
  157.0646 424 74
  157.1001 2100 370
  158.104 356 62
  182.107 444 78
  183.117 604 106
  185.0956 1124 198
  191.085 356 62
  197.131 2748 484
  198.1385 952 167
  211.1098 604 106
  212.1553 2148 378
  213.1587 660 116
  225.1268 5664 999
  226.0441 1588 280
  226.1305 1260 222
  227.1775 796 140
  228.0217 808 142
  240.1502 1652 291
  241.1525 376 66
  255.1727 1360 239
  256.1776 420 74
//