ACCESSION: MSBNK-BAFG-CSL2311093347
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$SPLASH: splash10-00dj-1920000000-f309eb15d9599e71c0fd
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  65.044 0.6 24
  77.043 0.9 36
  79.0573 1.6 64
  81.0724 1.6 64
  91.0562 9.4 380
  93.0695 0.8 32
  95.0863 1.5 60
  105.0708 0.9 36
  107.0492 1.5 60
  107.0867 0.9 36
  109.101 0.6 24
  115.055 4.1 165
  116.0606 0.5 20
  117.071 2.3 93
  119.0849 1.3 52
  121.0656 2.4 97
  127.0559 0.9 36
  128.0611 4.8 194
  129.0701 1.1 44
  131.0501 1.1 44
  132.057 1.4 56
  135.0808 0.9 36
  141.0708 1.8 72
  142.0793 0.9 36
  143.0823 0.5 20
  144.0564 1.8 72
  145.0658 1.9 76
  146.0754 0.9 36
  147.0809 24.7 999
  147.1076 0.5 20
  152.0624 0.7 28
  153.0719 1.4 56
  154.0797 0.7 28
  155.0881 0.4 16
  156.0578 0.8 32
  158.0727 8 323
  159.0799 4.8 194
  159.1189 0.8 32
  161.0941 1.3 52
  165.0709 2.1 84
  166.0777 0.6 24
  167.0879 1 40
  168.0906 0.6 24
  169.0644 0.6 24
  170.0755 0.7 28
  171.0804 20.6 833
  172.092 0.5 20
  173.0965 14.3 578
  178.0779 0.8 32
  179.0872 2.1 84
  181.068 1.1 44
  181.1022 1 40
  182.0744 1.2 48
  183.0803 1.2 48
  184.0881 1 40
  185.0962 3.4 137
  186.1028 0.6 24
  187.1123 1 40
  193.1014 0.9 36
  194.072 0.4 16
  195.0804 0.8 32
  196.0882 1.9 76
  197.0965 4.8 194
  198.1034 0.7 28
  199.1127 3.2 129
  209.0954 0.4 16
  210.104 1.1 44
  211.1119 6.7 270
  212.1203 2.1 84
  215.1414 0.9 36
  225.1264 2.7 109
  226.1301 0.7 28
  227.1415 1.9 76
  238.1383 0.5 20
  239.1438 0.5 20
  241.1584 6.9 279
  267.1751 7 283
  285.183 1.3 52
//