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MassBank Record: MSBNK-Athens_Univ-AU279703

17-beta-Estradiol; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU279703
RECORD_TITLE: 17-beta-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 12.002 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$FOCUSED_ION: BASE_PEAK 370.2377
MS$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$SPLASH: splash10-0a4i-0190000000-8f94a3456130f24dd9dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.0698 C10H9+ 1 129.0699 -0.51
  157.1002 C12H13+ 1 157.1012 -6.07
  175.1118 C12H15O+ 1 175.1117 0.55
  185.0951 C13H13O+ 1 185.0961 -5.38
  197.1313 C15H17+ 1 197.1325 -6.03
  198.1386 C15H18+ 1 198.1403 -8.39
  212.1556 C16H20+ 1 212.156 -1.81
  213.1603 C16H21+ 1 213.1638 -16.39
  225.1276 C16H17O+ 1 225.1274 0.71
  226.0425 C17H6O+ 1 226.0413 5.03
  226.1322 C16H18O+ 1 226.1352 -13.15
  227.1776 C17H23+ 1 227.1794 -8.19
  228.1826 C17H24+ 1 228.1873 -20.59
  240.1499 C17H20O+ 1 240.1509 -3.9
  241.1529 C16[13]CH20O+ 1 241.1548 -7.79
  255.1734 C18H23O+ 1 255.1743 -3.64
  256.1772 C17[13]CH23O+ 1 256.1782 -3.97
  257.1783 C16[13]C2H23O+ 1 257.1816 -12.83
  273.1846 C18H25O2+ 1 273.1849 -0.99
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  129.0698 348 32
  157.1002 1748 164
  175.1118 564 52
  185.0951 920 86
  197.1313 552 51
  198.1386 432 40
  212.1556 1300 122
  213.1603 384 36
  225.1276 2452 230
  226.0425 2236 209
  226.1322 1068 100
  227.1776 1136 106
  228.1826 380 35
  240.1499 4148 389
  241.1529 1180 110
  255.1734 10640 999
  256.1772 2648 248
  257.1783 328 30
  273.1846 1216 114
//

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