MassBank Record: MSBNK-BAFG-CSL2311093356
ACCESSION: MSBNK-BAFG-CSL2311093356
RECORD_TITLE: Estrone 3-methyl ether; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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: splash10-006t-0940000000-e8ed1247747232e45e7b
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
67.0586 0.7 14
79.0567 1.1 22
81.0731 2.7 56
91.0556 2.2 45
93.0702 1.3 27
95.0869 2.8 58
105.0697 0.6 12
107.0844 2.3 48
109.0996 0.7 14
115.0539 0.5 10
117.0686 1.4 29
121.0644 3.8 79
121.0772 0.6 12
128.0605 0.6 12
132.0561 0.8 16
135.0794 2 41
144.0564 0.6 12
145.0638 0.9 18
145.0998 0.7 14
146.0713 0.6 12
147.0802 47.8 999
147.1239 0.6 12
158.0716 2.9 60
158.0886 0.9 18
159.0807 5.6 117
159.1183 0.5 10
161.0948 1.7 35
165.0706 1.1 22
167.0825 0.5 10
170.0735 0.8 16
171.0801 34.1 712
171.1413 0.7 14
173.0961 26.6 555
179.0845 2 41
184.0892 0.8 16
185.0951 6.1 127
186.104 0.5 10
187.1121 2.1 43
189.093 0.7 14
193.0992 0.8 16
196.0867 1.2 25
197.0956 7.3 152
198.1053 1.4 29
199.111 6.3 131
209.0966 0.7 14
210.1041 1.6 33
211.11 14.7 307
212.1175 3.1 64
213.1276 1.1 22
215.1415 2 41
223.1091 0.6 12
224.1191 0.5 10
225.125 5.2 108
226.1381 0.9 18
227.1419 6.7 140
239.1402 1.6 33
241.1573 22.9 478
252.1492 1.6 33
267.1736 22.9 478
285.1858 2.6 54
//