ACCESSION: MSBNK-BAFG-CSL2311107795
RECORD_TITLE: 16alpha-hydroxyestrone; LC-ESI-QTOF; MS2; 90 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$NAME: 16alpha-hydroxyestrone
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₈H₂₂O₃
CH$EXACT_MASS: 286.1569
CH$SMILES: C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1C[C@@H](O)C2=O
CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18-/m0/s1
CH$LINK: CAS 566-76-7
CH$LINK: INCHIKEY WPOCIZJTELRQMF-UJHHCITNSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 8.67 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$SPLASH: splash10-016r-2900000000-9acd342dcaa4884903a3
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  43.0267 15.9 25
  53.0445 6.5 10
  55.023 10.2 16
  65.0433 53.2 86
  67.0576 13.3 21
  77.0424 408.5 660
  78.0485 14 22
  79.0571 105.2 170
  89.0404 53.9 87
  91.0563 145.3 235
  94.0421 18.5 29
  101.0387 10 16
  102.0466 28.5 46
  103.055 139.6 225
  105.0702 87 140
  107.0494 83.3 134
  114.0454 6.6 10
  115.0546 617.5 999
  116.0622 108.1 174
  117.069 7.1 11
  118.0407 8.2 13
  126.0455 25.7 41
  127.0543 163.6 264
  128.0621 306.5 495
  129.0693 34.8 56
  131.0491 91 147
  132.0563 8.9 14
  133.0643 19 30
  139.0537 35.6 57
  141.0693 61.1 98
  144.0569 113.7 183
  145.0643 6.7 10
  150.0459 13 21
  151.0537 53.7 86
  152.0621 203.5 329
  153.069 57 92
  155.0592 6.7 10
  157.0644 57.1 92
  163.054 16.2 26
  164.0616 27.7 44
  165.07 175.3 283
  166.0769 7 11
  168.0564 8.8 14
  169.0637 12.9 20
  176.0616 38.8 62
  177.0693 22.7 36
  178.0775 57.1 92
  179.0854 6.4 10
  181.0641 49.9 80
  189.0691 28.6 46
  190.0769 6.9 11
  191.084 7 11
  194.072 7.1 11
  202.0768 18.8 30
//