ACCESSION: MSBNK-BAFG-CSL23111011770
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$SPLASH: splash10-0a4i-2900000000-e0340380f5095a14c804
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  55.0537 2.1 10
  67.0541 11.4 55
  69.0699 2.2 10
  77.0386 17 82
  79.0542 23 111
  81.0699 13.8 66
  91.0544 11.8 56
  93.0701 23.1 111
  95.0857 10.5 50
  105.07 14.7 70
  107.0493 207 999
  107.0842 13.2 63
  109.1015 10.4 50
  115.0537 2.4 11
  117.0692 2.3 11
  119.0846 6.6 31
  121.0643 7.4 35
  121.1014 3.5 16
  127.0548 2.6 12
  129.0693 2.1 10
  131.0492 3 14
  131.0859 7.7 37
  133.0647 24.4 117
  133.1016 2.8 13
  135.1173 27.4 132
  141.0711 6.7 32
  144.0574 3.9 18
  145.0642 13.5 65
  147.0794 4.6 22
  147.117 7.5 36
  149.1335 2.7 13
  157.0652 8.6 41
  158.0706 2.5 12
  159.0806 28.7 138
  161.0963 2.2 10
  171.0812 2.2 10
  173.0965 5.7 27
  185.096 4.9 23
//