ACCESSION: MSBNK-BAFG-CSL2311093604
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$SPLASH: splash10-0201-0910000000-f06e95f2eb56f16ac66b
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  81.0719 0.6 59
  91.0552 0.5 49
  93.0714 0.8 79
  103.055 2 199
  107.0825 0.5 49
  113.0587 0.5 49
  115.052 0.5 49
  123.0434 3.1 309
  127.0522 0.8 79
  128.0619 1.3 129
  129.0687 3 299
  131.0478 6.1 609
  137.0575 0.5 49
  141.0687 0.5 49
  143.0899 0.5 49
  147.0418 0.7 69
  149.0588 7.3 729
  152.0577 0.6 59
  153.0675 0.7 69
  155.0476 0.6 59
  155.0857 0.6 59
  157.0635 2.9 289
  160.0496 0.7 69
  161.0588 2.2 219
  167.0852 1.6 159
  173.0589 9.8 979
  175.0744 10 999
  181.0631 1 99
  181.0995 0.5 49
  183.0799 0.6 59
  189.0922 0.5 49
  195.0777 1.9 189
  198.0666 0.8 79
  199.0769 1.3 129
  201.0892 0.5 49
  209.0955 1.2 119
  211.1111 0.5 49
  213.0902 3.3 329
  214.099 2.1 209
  227.1048 1.2 119
  228.1127 0.5 49
  229.1194 0.8 79
  241.1292 0.5 49
  269.1534 0.9 89
//