ACCESSION: MSBNK-BAFG-CSL2311093356
RECORD_TITLE: Estrone 3-methyl ether; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-006t-0940000000-e8ed1247747232e45e7b
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  67.0586 0.7 14
  79.0567 1.1 22
  81.0731 2.7 56
  91.0556 2.2 45
  93.0702 1.3 27
  95.0869 2.8 58
  105.0697 0.6 12
  107.0844 2.3 48
  109.0996 0.7 14
  115.0539 0.5 10
  117.0686 1.4 29
  121.0644 3.8 79
  121.0772 0.6 12
  128.0605 0.6 12
  132.0561 0.8 16
  135.0794 2 41
  144.0564 0.6 12
  145.0638 0.9 18
  145.0998 0.7 14
  146.0713 0.6 12
  147.0802 47.8 999
  147.1239 0.6 12
  158.0716 2.9 60
  158.0886 0.9 18
  159.0807 5.6 117
  159.1183 0.5 10
  161.0948 1.7 35
  165.0706 1.1 22
  167.0825 0.5 10
  170.0735 0.8 16
  171.0801 34.1 712
  171.1413 0.7 14
  173.0961 26.6 555
  179.0845 2 41
  184.0892 0.8 16
  185.0951 6.1 127
  186.104 0.5 10
  187.1121 2.1 43
  189.093 0.7 14
  193.0992 0.8 16
  196.0867 1.2 25
  197.0956 7.3 152
  198.1053 1.4 29
  199.111 6.3 131
  209.0966 0.7 14
  210.1041 1.6 33
  211.11 14.7 307
  212.1175 3.1 64
  213.1276 1.1 22
  215.1415 2 41
  223.1091 0.6 12
  224.1191 0.5 10
  225.125 5.2 108
  226.1381 0.9 18
  227.1419 6.7 140
  239.1402 1.6 33
  241.1573 22.9 478
  252.1492 1.6 33
  267.1736 22.9 478
  285.1858 2.6 54
//