ACCESSION: MSBNK-BAFG-CSL2311093601
RECORD_TITLE: 2-Hydroxyestrone; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-00b9-0900000000-2c0428f910095d97b003
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  67.0589 0.6 84
  77.043 1.6 225
  79.0572 0.9 126
  81.0704 0.7 98
  91.0544 0.9 126
  103.0546 4.8 675
  113.0598 0.4 56
  115.053 1.6 225
  117.0682 0.7 98
  123.0433 1.9 267
  127.0539 2.1 295
  128.0615 3 422
  129.0692 5.6 787
  131.0482 5.7 802
  137.0587 0.4 56
  141.0689 0.8 112
  143.0484 0.4 56
  143.0872 0.6 84
  147.0421 0.9 126
  149.0587 2.4 337
  152.0631 1.4 196
  153.0694 1.4 196
  155.0477 1.1 154
  155.0836 1.3 182
  157.0641 2.2 309
  160.052 1.3 182
  161.0609 1.5 211
  165.0686 1 140
  166.0783 0.8 112
  167.0838 2.1 295
  173.0591 7.1 999
  175.0751 3 422
  181.0637 1.1 154
  183.0797 0.4 56
  195.0783 1.5 211
  198.0691 0.7 98
  199.077 0.7 98
  201.093 0.5 70
  213.0942 0.6 84
  214.0973 0.5 70
//