ACCESSION: MSBNK-BAFG-CSL23111011779
RECORD_TITLE: Estradiol; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-004i-9300000000-0411cda1232cad230de3
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  39.0226 1.4 21
  41.0379 1.4 21
  50.0146 1.5 23
  51.0225 8.4 129
  53.0378 1.3 20
  55.0172 2.2 33
  55.0541 1.5 23
  63.0232 0.7 10
  65.0382 4.3 66
  67.0538 4.2 64
  77.0386 64.8 999
  78.0461 1.6 24
  79.054 11.8 181
  81.034 0.8 12
  81.0696 1.9 29
  89.0385 1.4 21
  91.0535 9 138
  93.0703 1.6 24
  95.0852 1.1 16
  102.0448 1.1 16
  103.0539 3.2 49
  105.0693 2.1 32
  107.0488 20.6 317
  115.0544 9.4 144
  116.0608 1.4 21
  117.0696 0.8 12
  127.0546 2 30
  128.0618 2.2 33
  129.0695 1 15
  131.0464 1.6 24
  141.0707 0.7 10
  144.0569 0.8 12
  152.0624 0.7 10
//