ACCESSION: MSBNK-BAFG-CSL2311093357
RECORD_TITLE: Estrone 3-methyl ether; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-00mo-1900000000-244d000bf5682fd01a13
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  55.0605 0.6 34
  65.0439 0.8 45
  67.0586 0.9 51
  77.0417 2.8 160
  78.0496 1.1 63
  79.0591 1.9 109
  81.0729 1.5 86
  91.0563 17.4 999
  93.0745 0.6 34
  95.0865 0.9 51
  102.0477 0.9 51
  103.0536 1 57
  104.0634 1.4 80
  105.0697 1 57
  107.0492 2.5 143
  115.0543 13.6 780
  115.1064 0.7 40
  116.0618 2.3 132
  117.0706 3.2 183
  119.086 0.6 34
  121.0652 3 172
  127.0535 2.9 166
  128.0619 15.7 901
  128.1214 0.4 22
  129.0696 2.8 160
  130.0438 0.6 34
  130.0789 1.6 91
  131.0497 2.9 166
  132.0561 2.9 166
  135.0791 0.5 28
  140.062 0.4 22
  141.0697 6.3 361
  142.0781 1.3 74
  143.0495 1.8 103
  143.0846 0.5 28
  144.0589 2.1 120
  145.0666 1.9 109
  146.0742 0.9 51
  147.0805 6.4 367
  151.053 0.7 40
  152.0647 2.4 137
  153.0688 4.7 269
  154.077 2.1 120
  155.0875 0.7 40
  156.0572 2 114
  157.0665 1.5 86
  158.0728 8.9 510
  158.1012 0.5 28
  159.0802 1.4 80
  161.0957 0.4 22
  165.0695 5.4 310
  166.0786 1.2 68
  167.0859 1.7 97
  168.0539 0.4 22
  168.0961 0.6 34
  169.0637 0.8 45
  169.0997 0.5 28
  170.0736 1.1 63
  171.0798 8.1 465
  173.0957 2.6 149
  178.0778 2.8 160
  179.0871 1.7 97
  181.0643 1.9 109
  182.0711 1.1 63
  183.0811 1.3 74
  184.0866 0.7 40
  185.0949 0.7 40
  194.0727 1 57
  195.082 1.8 103
  196.0891 1.5 86
  197.0958 1.9 109
  198.1033 0.6 34
  199.1072 0.7 40
  209.101 0.5 28
  210.1022 0.7 40
  211.1123 0.8 45
  212.1192 0.6 34
//