ACCESSION: MSBNK-BAFG-CSL2311093348
RECORD_TITLE: Estrone 3-methyl ether; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00or-4900000000-655205a97c287b5fcc04
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  65.044 3.3 169
  75.0253 0.5 25
  76.0352 0.8 41
  77.042 9 463
  78.0487 6.2 319
  89.0403 3.9 200
  91.0554 4.7 242
  102.0472 5.1 262
  103.0555 3.2 164
  103.0755 0.4 20
  104.0636 0.4 20
  113.0398 0.5 25
  115.0549 19.4 999
  115.0923 0.4 20
  116.0615 0.6 30
  126.0465 1.3 66
  127.0544 3.7 190
  128.0627 7.5 386
  129.0707 0.7 36
  131.0484 1.1 56
  139.0532 0.9 46
  141.0704 1.1 56
  150.0479 0.4 20
  151.0553 2 102
  152.0622 5 257
  153.071 1.4 72
  163.0546 0.6 30
  164.0622 1 51
  165.0707 2.8 144
  167.0868 0.4 20
  177.0705 0.4 20
  178.0808 1 51
  189.0691 0.4 20
//