ACCESSION: MSBNK-BAFG-CSL23111011783
RECORD_TITLE: Estradiol; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0a4i-1900000000-9557cc9d7ce048de27bb
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  67.0541 5.6 40
  69.07 1.6 11
  77.0386 4.8 34
  79.0537 9.5 68
  81.0696 9.7 69
  91.0538 3.4 24
  93.0698 15 107
  95.0854 10.7 76
  105.0694 6.7 48
  107.0489 139.1 999
  107.0838 5.1 36
  109.1008 14.6 104
  119.0853 3.5 25
  121.0639 6.9 49
  121.1006 5 35
  131.0488 1.9 13
  131.0859 3.8 27
  133.0645 27.8 199
  133.099 2.6 18
  135.1168 70.7 507
  141.0702 2.8 20
  144.0569 3.7 26
  145.0647 15.6 112
  147.1158 15 107
  149.1317 8.3 59
  157.0653 5 35
  159.0801 60.4 433
  161.0963 3 21
  161.1321 3.6 25
  171.0794 1.6 11
  173.0957 16.6 119
  179.1423 2.3 16
  185.0956 12.3 88
  187.1095 2.2 15
  199.1111 7.8 56
  201.1238 2.7 19
  213.1269 2.3 16
  255.1733 10 71
  273.1812 2.4 17
//