ACCESSION: MSBNK-BAFG-CSL2311107793
RECORD_TITLE: 16alpha-hydroxyestrone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-05r3-1900000000-eed4796ad5cc9b00d1b6
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  43.0267 19 42
  53.0437 4.8 10
  55.0229 13.2 29
  55.0593 6.3 13
  57.0374 6.8 15
  65.0425 25.9 57
  67.0578 28.1 62
  77.042 229.8 510
  78.049 4.5 9
  79.0571 131.5 292
  81.0714 13.5 29
  89.0396 14 31
  91.0561 173.9 386
  93.071 5.9 13
  94.0417 13.1 29
  95.0854 4.6 10
  102.0465 7.6 16
  103.0547 138.7 308
  105.0703 231.6 514
  107.0493 139.4 309
  115.0543 449.8 999
  116.062 136.8 303
  117.0688 22.4 49
  118.0396 4.8 10
  121.0641 10.5 23
  126.0455 9.2 20
  127.0541 171.4 380
  128.0618 286.3 635
  129.0694 95.1 211
  130.0763 5.2 11
  131.0489 137.1 304
  131.0807 17.3 38
  132.056 21.3 47
  133.0644 135 299
  139.0534 14 31
  141.0695 139 308
  142.0755 7.9 17
  143.0842 6.4 14
  144.0565 298.2 662
  145.0635 34.4 76
  151.0534 28.9 64
  152.0617 120.8 268
  153.0695 83.2 184
  154.0773 11.8 26
  155.0837 12.8 28
  157.0645 238.9 530
  158.0717 22.6 50
  159.0796 36.4 80
  163.0536 5.3 11
  164.0615 10.7 23
  165.0697 197 437
  166.0766 22.9 50
  167.0848 22.2 49
  168.0558 8.3 18
  169.0643 36.7 81
  170.0715 11.9 26
  171.0795 19.6 43
  176.061 30.5 67
  177.0686 31.6 70
  178.0769 93.1 206
  179.0842 31 68
  181.0643 129.1 286
  182.071 43.1 95
  183.0797 28.7 63
  184.0871 6.5 14
  189.0694 23.7 52
  190.0772 10.3 22
  191.0841 12.1 26
  193.0999 4.7 10
  194.0716 36.3 80
  195.0787 22 48
  202.0765 18.6 41
  203.0832 10.8 23
  205.0624 6.4 14
  206.0707 6 13
  207.0797 21.3 47
  208.0874 4.5 9
  219.0793 7 15
  220.0876 5.9 13
//