ACCESSION: MSBNK-BAFG-CSL2311093352
RECORD_TITLE: Estrone 3-methyl ether; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-05fv-1900000000-6d7df8fdf7d6e1a7c16b
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  55.0585 0.5 24
  65.0442 0.6 29
  67.0576 1.2 58
  77.0421 1.4 68
  79.0564 2.3 112
  81.0734 2.1 102
  91.0559 15.6 760
  93.0712 1.7 82
  95.0857 1 48
  103.0572 1.1 53
  104.0625 0.7 34
  105.07 1.5 73
  107.0494 2.3 112
  107.0858 0.7 34
  115.0547 9.6 467
  116.064 1.5 73
  117.07 4 194
  119.0849 2.5 121
  121.0642 3.8 185
  127.0544 1.5 73
  128.0619 10 487
  129.0689 2.6 126
  130.0426 0.7 34
  130.0771 1.9 92
  131.049 2.1 102
  132.0568 2.6 126
  135.0807 1.6 77
  141.0699 4.2 204
  142.0774 1.4 68
  143.0495 1.3 63
  143.0864 0.9 43
  144.0587 3.9 190
  145.0648 4.2 204
  146.0716 1.3 63
  147.08 20.4 994
  152.0608 1 48
  153.0691 2.7 131
  154.0778 1.3 63
  155.0849 1 48
  156.0562 2.4 116
  157.0653 0.8 38
  158.0715 14.6 711
  158.1091 0.4 19
  159.0799 5.4 263
  161.0964 1.1 53
  165.0696 4.9 238
  166.0746 0.7 34
  167.0862 1.6 77
  168.0928 0.8 38
  169.0633 1.3 63
  169.1006 0.8 38
  170.0732 1.7 82
  171.0805 20.5 999
  171.1217 0.4 19
  172.0893 0.8 38
  173.0956 9.8 477
  178.0761 1.5 73
  179.0848 3.5 170
  180.0972 0.7 34
  181.0614 2 97
  181.0999 1 48
  182.0711 1.2 58
  183.0808 2.3 112
  184.0888 2 97
  185.0968 3 146
  186.1065 0.9 43
  187.1128 0.4 19
  193.1022 0.8 38
  194.0705 0.6 29
  195.0812 2.1 102
  195.1172 0.5 24
  196.0879 2.8 136
  197.0956 4.5 219
  198.1019 1 48
  199.1107 1.9 92
  209.0932 1.3 63
  210.1024 1.3 63
  211.1104 2.9 141
  212.1177 2.3 112
  223.1129 1.2 58
  225.1262 1 48
  226.1322 0.6 29
  239.1408 0.5 24
  241.1589 0.4 19
//