ACCESSION: MSBNK-BAFG-CSL2311093345
RECORD_TITLE: Estrone 3-methyl ether; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00dj-0910000000-cf6d649afad8eeaa7e82
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  67.0586 1.2 30
  77.041 0.7 18
  79.0557 1.3 33
  81.0722 3.4 87
  91.0554 10.1 260
  93.0712 1.4 36
  95.0868 2 51
  103.0544 0.6 15
  105.0696 2 51
  107.0481 1.1 28
  107.0863 1.6 41
  109.1001 0.5 12
  115.0527 2.2 56
  116.0603 0.4 10
  117.0696 1.8 46
  117.0829 0.5 12
  119.0867 1.6 41
  121.0663 5.1 131
  128.0627 4.2 108
  129.0724 1.2 30
  130.0782 1.1 28
  131.0495 1.2 30
  132.0553 1.8 46
  135.0799 1.9 49
  141.0692 1.9 49
  142.075 1 25
  143.0865 1 25
  144.0559 2 51
  145.0637 2.5 64
  145.1009 0.6 15
  146.0713 0.8 20
  147.0802 38.7 999
  153.069 1.2 30
  154.0788 0.6 15
  155.085 1.1 28
  156.0574 1.1 28
  157.066 0.6 15
  158.0716 9.2 237
  159.0796 7.2 185
  161.0957 2.8 72
  165.0688 3.6 92
  167.085 1.6 41
  168.0921 0.8 20
  169.0654 0.6 15
  170.0725 1.2 30
  171.0802 31.3 807
  172.0883 0.9 23
  173.0955 24.5 632
  178.0768 0.7 18
  179.0864 3.7 95
  180.0906 0.6 15
  181.0627 1.2 30
  181.1028 0.9 23
  182.0722 0.9 23
  183.0821 0.9 23
  184.0893 2 51
  185.0961 5.3 136
  186.1001 1.3 33
  187.1117 0.9 23
  193.0993 0.7 18
  195.0778 1.2 30
  196.0876 3.1 80
  197.0948 6.1 157
  198.1058 1.8 46
  199.1108 5.9 152
  209.095 1.2 30
  210.101 1.6 41
  211.1114 8.2 211
  212.1185 4.2 108
  213.1293 0.9 23
  223.1079 0.5 12
  224.117 0.7 18
  225.1249 2.2 56
  226.1368 1 25
  227.144 1.6 41
  238.1337 0.7 18
  239.1424 1.1 28
  241.1572 3.6 92
  252.1505 0.7 18
  267.1743 1.9 49
//