ACCESSION: MSBNK-BAFG-CSL2311093598
RECORD_TITLE: 2-Hydroxyestrone; 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$NAME: 2-Hydroxyestrone
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₈H₂₂O₃
CH$EXACT_MASS: 286.1569
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O
CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1
CH$LINK: CAS 362-06-1
CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-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 9.978 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 287.1642
MS$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$SPLASH: splash10-00fr-0920000000-e49c3098843eb32e5dfd
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  77.0439 0.7 70
  81.07 0.8 80
  91.0552 0.8 80
  103.0531 3.7 373
  115.0539 0.8 80
  123.0445 2.3 232
  127.0521 1.3 131
  128.061 1.2 121
  129.0695 2.8 282
  131.0485 3.5 353
  137.0621 0.7 70
  141.0687 0.6 60
  149.0595 5.3 534
  152.0673 0.5 50
  153.0701 0.9 90
  155.0495 0.6 60
  157.0638 1.6 161
  160.052 0.7 70
  161.0567 1.2 121
  165.0673 0.7 70
  167.083 1.3 131
  173.0591 9.9 999
  175.0748 8.4 847
  181.0667 0.8 80
  187.0738 0.6 60
  189.0908 0.6 60
  195.08 1.3 131
  198.0668 0.4 40
  199.0762 1 100
  209.094 0.4 40
  211.1108 0.9 90
  213.0907 2.8 282
  214.0983 1.4 141
  217.1207 0.5 50
  227.1056 1.1 111
  229.1197 0.9 90
  251.1418 0.5 50
  269.1535 3.5 353
//