ACCESSION: MSBNK-BAFG-CSL2311107058
RECORD_TITLE: 3-O-benzyl estriol; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
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$NAME: 3-O-benzyl estriol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C25H30O3
CH$EXACT_MASS: 378.2195
CH$SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5
CH$IUPAC: InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3
CH$LINK: CAS 18650-87-8
CH$LINK: INCHIKEY GDUPBUZZJUIEDX-UHFFFAOYSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 13.267 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 379.2268
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: splash10-0006-9100000000-aaf46b3f164bf1346041
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0416 3.3 92
  77.0418 0.4 11
  91.0555 35.6 999
  119.0463 0.4 11
  128.062 0.7 19
  133.065 0.4 11
  153.0705 0.6 16
  165.0702 0.5 14
  178.074 0.4 11
  179.0851 0.4 11
  181.0638 1.1 30
//
