ACCESSION: MSBNK-BAFG-CSL2311107797
RECORD_TITLE: 16alpha-hydroxyestrone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00or-2900000000-9e8b8cb312fc5c2194ee
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  43.0272 19.7 31
  53.0443 7 11
  55.0241 13.9 22
  55.0599 6.6 10
  65.0436 46 74
  67.0587 23.2 37
  77.0427 429.3 696
  78.0489 9.5 15
  79.0578 149.2 242
  81.0722 9.2 14
  89.0406 37.9 61
  91.0568 191.9 311
  94.0427 20.2 32
  101.0394 7 11
  102.0471 19.1 30
  103.0556 175.3 284
  105.0711 184.1 298
  107.05 137 222
  115.0549 615.7 999
  116.0627 165.1 267
  117.0697 17.2 27
  118.0405 7.9 12
  126.0465 20.6 33
  127.0549 222.9 361
  128.0626 380.8 617
  129.0698 78.3 127
  131.0498 147.8 239
  131.0837 9.1 14
  132.0568 18.4 29
  133.065 64.7 104
  139.0542 29.5 47
  141.0701 116 188
  144.0575 262.7 426
  145.0649 17 27
  150.0464 7.3 11
  151.0545 54.3 88
  152.0627 201.7 327
  153.07 89.6 145
  154.0771 9.9 16
  155.0853 12.7 20
  157.0654 145.1 235
  158.0718 10.9 17
  159.0808 11.2 18
  163.0546 12.4 20
  164.0624 20.6 33
  165.0707 269.3 436
  166.0778 16.4 26
  167.0851 13.5 21
  168.0577 9.1 14
  169.0655 27.7 44
  170.072 7.8 12
  171.0805 7.7 12
  176.0624 42.6 69
  177.0703 31.7 51
  178.0783 91 147
  179.0852 16.1 26
  181.0652 109.3 177
  182.0724 12.7 20
  183.0805 17 27
  189.0706 30.1 48
  190.0784 9.7 15
  191.0854 9.6 15
  194.0722 21.3 34
  195.0798 8 12
  202.0782 25.1 40
  203.086 7.3 11
  205.0656 9 14
  207.08 11.4 18
  219.0796 6.7 10
//