ACCESSION: MSBNK-BAFG-CSL2311107806
RECORD_TITLE: 16alpha-hydroxyestrone; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0k92-0940000000-fb966b5878a9ce70e9d2
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  57.0397 23.6 24
  67.0583 13.7 14
  69.0742 12.1 12
  75.0466 13.4 13
  79.0568 22.1 22
  81.0729 39.4 40
  91.0555 13.6 14
  93.0706 13.9 14
  95.0866 26.9 27
  97.0664 14.1 14
  105.0708 64.8 67
  107.05 115.2 119
  107.0839 21.4 22
  109.0651 27.4 28
  115.0538 11.3 11
  121.0647 34.1 35
  123.0804 30.7 31
  129.07 11.2 11
  131.0847 40 41
  133.0656 747.6 776
  141.0704 39 40
  143.0862 10.8 11
  144.0576 37.9 39
  145.0655 112.1 116
  147.0809 43.9 45
  157.0657 532.7 553
  159.081 757.7 787
  161.096 13.8 14
  165.0697 11.8 12
  167.0858 29.5 30
  169.0676 11.1 11
  171.0813 81.9 85
  173.0965 71.8 74
  175.0754 14.5 15
  177.0703 12.6 13
  179.0862 60.9 63
  181.0655 29.4 30
  181.0998 17 17
  182.0726 30.8 31
  183.0812 91.4 94
  184.0885 19.9 20
  185.0969 116.6 121
  191.0857 14.6 15
  193.1016 11.3 11
  194.0728 25.1 26
  195.0814 208.6 216
  196.0891 57.8 60
  197.0969 520.4 540
  198.1043 22.7 23
  199.112 961.8 999
  201.1275 16.5 17
  208.0887 16.5 17
  209.097 290.4 301
  210.1048 18.1 18
  211.1124 156.9 162
  213.1277 586.3 608
  215.1072 15.9 16
  221.0968 21.5 22
  222.105 57.6 59
  223.1122 79.1 82
  225.1285 196.6 204
  227.1431 44.3 46
  233.1328 15.7 16
  236.12 55 57
  241.1593 24.5 25
  249.128 17.9 18
  251.1434 917.3 952
  269.1547 120 124
  287.1647 25.5 26
//