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MassBank Record: MSBNK-Athens_Univ-AU279704

17-beta-Estradiol; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU279704
RECORD_TITLE: 17-beta-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 12.051 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$FOCUSED_ION: BASE_PEAK 370.2364
MS$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$SPLASH: splash10-004i-0490000000-bd82b062971c3e1e39e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.0677 C10H9+ 1 129.0699 -16.84
  142.0762 C11H10+ 1 142.0777 -10.83
  143.0834 C11H11+ 1 143.0855 -14.53
  157.0626 C11H9O+ 1 157.0648 -13.97
  157.099 C12H13+ 1 157.1012 -14.01
  158.1035 C11[13]CH13+ 1 158.1051 -10.14
  171.1135 C13H15+ 1 171.1168 -19.66
  183.1137 C14H15+ 1 183.1168 -17.19
  185.0946 C13H13O+ 1 185.0961 -8.14
  197.1301 C15H17+ 1 197.1325 -12.06
  198.1375 C15H18+ 1 198.1403 -14.03
  211.1105 C15H15O+ 1 211.1117 -5.79
  212.1117 C14[13]CH15O+ 1 212.1156 -18.45
  212.155 C16H20+ 1 212.156 -4.7
  213.1606 C15[13]CH20+ 1 213.1599 3.29
  225.1259 C16H17O+ 1 225.1274 -6.49
  226.0438 C17H6O+ 1 226.0413 10.84
  226.1304 C15[13]CH17O+ 1 226.1313 -3.86
  227.1803 C17H23+ 1 227.1794 3.94
  228.0201 C16H4O2+ 1 228.0206 -2.24
  240.1504 C17H20O+ 1 240.1509 -2.1
  255.172 C18H23O+ 1 255.1743 -9.27
  256.1769 C17[13]CH23O+ 1 256.1782 -5.36
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  129.0677 860 152
  142.0762 468 83
  143.0834 440 78
  157.0626 508 90
  157.099 1448 256
  158.1035 320 56
  171.1135 352 62
  183.1137 424 75
  185.0946 800 141
  197.1301 2816 499
  198.1375 896 158
  211.1105 992 175
  212.1117 320 56
  212.155 2504 444
  213.1606 452 80
  225.1259 5632 999
  226.0438 1588 281
  226.1304 1244 220
  227.1803 584 103
  228.0201 1064 188
  240.1504 1820 322
  255.172 1436 254
  256.1769 332 58
//

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