ACCESSION: MSBNK-BAFG-CSL2311093353
RECORD_TITLE: Estrone 3-methyl ether; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.09
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$NAME: Estrone 3-methyl ether
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₉H₂₄O₂
CH$EXACT_MASS: 284.1776
CH$SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OC
CH$IUPAC: InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1
CH$LINK: CAS 1624-62-0
CH$LINK: INCHIKEY BCWWDWHFBMPLFQ-VXNCWWDNSA-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 10.549 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 285.1849
MS$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$SPLASH: splash10-0fvi-2900000000-775494ba9ae12cb620df
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  65.0431 3.2 123
  75.0249 0.4 15
  76.0334 0.6 23
  77.0412 6.7 259
  78.0493 5.1 197
  79.0565 1.2 46
  89.0398 2.5 96
  91.056 7.7 298
  91.0757 0.6 23
  102.0463 5.7 220
  103.0533 4.4 170
  103.0843 0.5 19
  104.0619 1.4 54
  107.05 0.7 27
  115.0545 25.8 999
  116.0625 1.6 61
  117.0712 0.8 30
  121.0693 0.7 27
  126.046 1 38
  127.0539 4.8 185
  128.0623 17.9 693
  128.1083 0.7 27
  129.0706 2.8 108
  130.0802 0.5 19
  131.0487 2.9 112
  131.0644 0.4 15
  132.0572 0.6 23
  139.0523 1.2 46
  140.0613 0.4 15
  141.0699 3.7 143
  144.0574 0.7 27
  145.0632 0.5 19
  151.0557 1.1 42
  152.0624 7.5 290
  153.0703 3.8 147
  154.0782 0.6 23
  155.089 0.4 15
  157.0684 0.6 23
  158.0715 0.7 27
  163.0558 0.6 23
  164.0595 0.8 30
  165.0695 5.7 220
  169.0645 0.4 15
  178.0789 1.4 54
  181.0636 1 38
  189.0693 0.4 15
//