ACCESSION: MSBNK-BAFG-CSL2311093354
RECORD_TITLE: Estrone 3-methyl ether; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-016u-1900000000-2546bff845e6cfc4e89b
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  65.0431 1.5 70
  67.06 0.8 37
  77.0411 4.2 197
  78.0501 2.1 98
  79.0563 1.8 84
  81.0715 0.6 28
  89.0428 0.4 18
  91.0561 13.4 631
  91.0842 0.9 42
  93.0717 0.6 28
  102.0456 2 94
  103.0544 2.5 117
  103.0711 0.6 28
  104.0611 1.8 84
  105.07 0.6 28
  107.0473 1.7 80
  115.0538 21.2 999
  115.099 0.6 28
  116.0615 3.2 150
  117.0681 1.3 61
  117.0816 0.4 18
  119.0869 0.5 23
  121.0646 1.3 61
  127.0544 3.4 160
  128.0617 18.1 852
  128.0966 0.5 23
  129.0688 4.1 193
  130.0397 0.8 37
  130.0764 1.1 51
  131.0486 3.3 155
  132.0568 2.3 108
  139.0525 0.6 28
  141.0686 6.1 287
  142.081 1.1 51
  143.0489 1.7 80
  144.0567 1.4 65
  145.0645 1.7 80
  146.0708 0.4 18
  147.0796 1.9 89
  151.0564 1.1 51
  152.0616 4 188
  153.0701 5.2 245
  154.0795 1 47
  155.0843 0.9 42
  156.0563 0.6 28
  157.0668 1.1 51
  158.072 3.6 169
  164.059 0.5 23
  165.0699 6.2 292
  166.077 1 47
  167.0857 1.7 80
  169.0682 1.1 51
  170.0743 0.5 23
  171.0797 2.6 122
  173.0966 0.5 23
  178.0803 2.3 108
  179.0844 1.5 70
  181.065 1.3 61
  182.0727 1 47
  183.0789 0.8 37
  185.0981 0.6 28
  195.0789 0.7 32
  195.095 0.4 18
  196.0884 0.6 28
  211.1133 0.5 23
//