ACCESSION: MSBNK-BAFG-CSL23111011771
RECORD_TITLE: Estradiol; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0a6r-6900000000-5d8f59e5f49318943431
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  41.0378 1.3 10
  51.0225 2.2 17
  55.0175 2 15
  55.0539 3.1 24
  65.0386 2.6 20
  67.0541 11.9 92
  77.0387 69.9 542
  79.0542 32.9 255
  81.0698 9.4 72
  91.0539 22.7 176
  93.0695 11.7 90
  95.0859 4.3 33
  103.0542 6.3 48
  105.0694 16.2 125
  107.0492 128.8 999
  107.0827 2.8 21
  109.1006 3 23
  115.0539 11.2 86
  116.0616 4 31
  117.0699 3 23
  119.0863 2.4 18
  121.0657 1.5 11
  127.0547 4.7 36
  128.0621 4.2 32
  129.0683 2.7 20
  131.0496 3.8 29
  131.0849 1.8 13
  132.0569 2 15
  133.0649 5.6 43
  135.1176 1.8 13
  141.0695 4.7 36
  144.0566 10.3 79
  145.0648 3 23
  147.0798 1.4 10
  157.0638 3.9 30
  158.0714 1.7 13
  159.0814 1.9 14
//