ACCESSION: MSBNK-BAFG-CSL2311107799
RECORD_TITLE: 16alpha-hydroxyestrone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-0a4j-0910000000-0d1fb08b4547474dc2ce
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  43.0255 12.4 17
  55.0596 9.7 13
  57.0386 19.9 27
  67.0585 33.1 46
  69.0727 12.8 18
  77.0414 31.2 43
  79.0566 53.9 75
  81.072 39.6 55
  91.0557 59.1 83
  93.0706 18.7 26
  95.0861 21.5 30
  97.0648 9.1 12
  103.0542 21.1 29
  105.0706 181.1 254
  107.0495 157.7 221
  107.082 13.2 18
  109.0642 21.3 29
  115.0539 51.4 72
  116.062 16.5 23
  117.069 17 23
  119.0846 13.2 18
  121.0645 37.5 52
  123.0797 14.8 20
  127.0538 32.4 45
  128.0618 33.6 47
  129.0695 45.6 64
  131.0496 9.6 13
  131.0833 132.1 185
  132.0568 9.1 12
  133.0646 699.8 984
  141.0701 152.7 214
  143.0855 17.9 25
  144.0574 177.4 249
  145.065 178.5 251
  147.0805 52.8 74
  152.0616 14.4 20
  153.0697 29.3 41
  154.0771 8.9 12
  155.0853 18.6 26
  157.0649 709.3 997
  158.0726 35.2 49
  159.0803 710.3 999
  161.0964 7.2 10
  165.0698 54.1 76
  166.0773 22.7 31
  167.0855 67.7 95
  169.0693 31.9 44
  169.0995 13.5 18
  170.0717 20.9 29
  171.0809 144.4 203
  171.1124 9.6 13
  172.0876 23.1 32
  173.0958 30.8 43
  177.0697 38.7 54
  178.0775 30.9 43
  179.0853 130.1 182
  181.0656 73.2 102
  181.0978 28.3 39
  182.0724 87.6 123
  183.0804 98 137
  184.0881 60.4 84
  185.0961 110.8 155
  190.0766 7.8 10
  191.0853 34.7 48
  193.1014 20.6 28
  194.0725 77.8 109
  195.0805 160 225
  196.0882 85.2 119
  197.0963 208.4 293
  198.1035 30.6 43
  199.1113 599.8 843
  205.101 9.6 13
  207.0802 30.9 43
  208.0877 46.2 64
  209.0961 180.6 254
  210.1025 19.9 27
  211.1117 56.3 79
  213.1276 154.3 217
  221.0959 60.3 84
  222.1037 53 74
  223.1114 42.7 60
  225.1268 37.3 52
  227.1423 7.9 11
  233.1321 7.3 10
  235.1114 10.9 15
  236.1192 54.9 77
  249.1265 7.9 11
  251.1427 145.5 204
//