ACCESSION: MSBNK-BAFG-CSL23111011772
RECORD_TITLE: Estradiol; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Estradiol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₈H₂₄O₂
CH$EXACT_MASS: 272.1776
CH$SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
CH$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
CH$LINK: CAS 50-28-2
CH$LINK: INCHIKEY VOXZDWNPVJITMN-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.403 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 273.1849
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-056r-9700000000-eb02f801384f128f1e6e
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  39.0227 1.3 12
  41.0383 1.6 15
  50.0146 1.3 12
  51.0223 4.2 40
  53.0384 1.4 13
  55.0175 3.3 32
  55.0541 3.5 34
  65.0382 3.5 34
  67.0541 11.7 113
  77.0386 102.7 999
  78.0462 1.1 10
  79.0541 31.8 309
  81.0332 1.1 10
  81.0695 7.5 72
  89.0381 1.3 12
  91.054 22 214
  93.0699 6.9 67
  95.0846 3.1 30
  103.0546 7.4 71
  105.0698 10.8 105
  107.0492 99.4 966
  107.0861 1.1 10
  109.1019 2.7 26
  115.0539 12.7 123
  116.0626 4.9 47
  117.0676 1.5 14
  119.0846 1.2 11
  127.0541 5 48
  128.0614 4.1 39
  129.0703 2.2 21
  131.0492 4.1 39
  132.056 1.4 13
  133.0645 2.2 21
  141.0694 2.3 22
  144.0568 6.1 59
  145.0631 1.6 15
  152.0617 1.2 11
  157.0658 2.7 26
//