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MassBank Record: MSBNK-Athens_Univ-AU281702

17-alpha-Estradiol; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU281702
RECORD_TITLE: 17-alpha-Estradiol; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 279.1586
MS$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$SPLASH: splash10-05fr-0090000000-2f90ef030c1d0edf8ad0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  175.1101 C12H15O+ 1 175.1117 -9.55
  191.085 C15H11+ 1 191.0855 -2.67
  224.0635 C18H8+ 1 224.0621 6.34
  225.1256 C16H17O+ 1 225.1274 -7.83
  226.0419 C17H6O+ 1 226.0413 2.62
  227.18 C17H23+ 1 227.1794 2.5
  240.1489 C17H20O+ 1 240.1509 -8.3
  255.1733 C18H23O+ 1 255.1743 -3.93
  256.178 C17[13]CH23O+ 1 256.1782 -0.83
  273.1843 C18H25O2+ 1 273.1849 -2.14
  274.1859 C17[13]CH25O2+ 1 274.1888 -10.7
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  175.1101 428 32
  191.085 320 24
  224.0635 1412 107
  225.1256 392 29
  226.0419 852 65
  227.18 320 24
  240.1489 872 66
  255.1733 11164 853
  256.178 3000 229
  273.1843 13072 999
  274.1859 2876 219
//

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