ACCESSION: MSBNK-BAFG-CSL23111011782
RECORD_TITLE: Estradiol; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0a4i-2900000000-baf1343e942235b9b6ff
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  55.0539 2.1 19
  67.0542 8.3 78
  69.0689 1.4 13
  77.0385 19.6 185
  79.0543 16.1 152
  81.0702 8.3 78
  91.0538 6.6 62
  93.0699 14.8 140
  95.0857 5.7 54
  103.0522 1.9 18
  105.0701 10.8 102
  107.0492 105.3 999
  107.0857 4.1 38
  109.1007 6.1 57
  115.0545 2.4 22
  116.0616 1.1 10
  117.0706 1.3 12
  119.0846 3.1 29
  121.0647 4.4 41
  121.1 1.9 18
  127.0539 1.8 17
  129.0687 1.6 15
  131.0488 2.7 25
  131.084 3.5 33
  133.0648 13.6 129
  133.1029 1.2 11
  135.1169 20.9 198
  141.0702 3.7 35
  144.0555 5.3 50
  145.0638 7.5 71
  147.0793 4.5 42
  147.1168 4.1 38
  149.1328 2 18
  157.0653 5 47
  158.0765 1.4 13
  159.0809 19.5 185
  161.0912 1.3 12
  161.1323 1.7 16
  171.0793 1.2 11
  173.0961 3.8 36
  185.0946 4.2 39
  199.1092 1.6 15
  255.174 2.3 21
//