ACCESSION: MSBNK-BAFG-CSL2311093611
RECORD_TITLE: 2-Hydroxyestrone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0fb9-0900000000-f5592ad5a1f696ebda0e
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  67.0585 0.6 88
  77.0405 2 293
  79.057 0.7 102
  91.0549 1.4 205
  102.0481 0.5 73
  103.0541 6.8 999
  115.0524 2.4 352
  117.0681 0.4 58
  123.0429 2.1 308
  126.0444 0.4 58
  127.0522 5.6 822
  128.061 6.1 896
  129.0683 3.9 572
  131.0482 2.7 396
  141.0691 0.8 117
  143.0482 0.5 73
  143.0852 0.4 58
  147.0441 0.9 132
  149.0588 0.7 102
  151.0522 0.5 73
  152.0596 2 293
  153.0694 1.6 235
  155.0464 0.7 102
  155.0864 0.8 117
  157.0646 0.9 132
  160.0509 1.8 264
  161.059 0.6 88
  165.0682 1.8 264
  166.0753 1 146
  167.0869 1.4 205
  173.0591 4.4 646
  175.0776 0.7 102
  181.0628 0.9 132
  195.0794 0.4 58
//