MassBank Record: MSBNK-BAFG-CSL2311093348
ACCESSION: MSBNK-BAFG-CSL2311093348
RECORD_TITLE: Estrone 3-methyl ether; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-00or-4900000000-655205a97c287b5fcc04
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
65.044 3.3 169
75.0253 0.5 25
76.0352 0.8 41
77.042 9 463
78.0487 6.2 319
89.0403 3.9 200
91.0554 4.7 242
102.0472 5.1 262
103.0555 3.2 164
103.0755 0.4 20
104.0636 0.4 20
113.0398 0.5 25
115.0549 19.4 999
115.0923 0.4 20
116.0615 0.6 30
126.0465 1.3 66
127.0544 3.7 190
128.0627 7.5 386
129.0707 0.7 36
131.0484 1.1 56
139.0532 0.9 46
141.0704 1.1 56
150.0479 0.4 20
151.0553 2 102
152.0622 5 257
153.071 1.4 72
163.0546 0.6 30
164.0622 1 51
165.0707 2.8 144
167.0868 0.4 20
177.0705 0.4 20
178.0808 1 51
189.0691 0.4 20
//