ACCESSION: MSBNK-BAFG-CSL2311093349
RECORD_TITLE: Estrone 3-methyl ether; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-016u-2900000000-604f56a1aad3e75915d1
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  55.0599 0.6 21
  65.0422 2.7 94
  67.059 0.6 21
  77.0405 5.3 185
  77.0619 0.7 24
  78.048 4 140
  79.056 1.9 66
  81.07 0.5 17
  89.0404 1.2 42
  91.0552 12.8 448
  91.0854 0.9 31
  93.0708 0.5 17
  95.0849 0.6 21
  102.0474 4.6 161
  103.0541 3.3 115
  104.0633 2 70
  105.0687 0.6 21
  107.0491 1.4 49
  115.0543 28.5 999
  115.0896 0.5 17
  116.0643 2.2 77
  117.0708 1.5 52
  121.064 1.4 49
  126.0469 1 35
  127.0539 4.3 150
  128.0618 21.8 764
  128.0981 0.4 14
  129.07 4.6 161
  130.0414 0.7 24
  130.0807 0.8 28
  131.0488 4.1 143
  132.0564 1.4 49
  139.0564 1.6 56
  140.0654 0.6 21
  141.0689 5.7 199
  142.0785 0.9 31
  143.0506 0.5 17
  144.0545 0.6 21
  145.0637 0.9 31
  145.0822 0.5 17
  147.0799 0.5 17
  151.0539 1.3 45
  152.0605 6.8 238
  153.0702 4.4 154
  153.0984 0.5 17
  154.0758 1.3 45
  155.0827 0.5 17
  156.058 0.5 17
  157.0618 0.9 31
  158.0732 1.2 42
  164.0583 0.6 21
  165.07 6.2 217
  166.0764 1.1 38
  167.0874 1 35
  168.0589 0.5 17
  169.0657 0.8 28
  171.0805 1.4 49
  176.0625 0.5 17
  177.0735 0.6 21
  178.0767 2.6 91
  179.0845 0.7 24
  181.0643 0.7 24
  182.0726 0.9 31
  183.0799 0.5 17
//