ACCESSION: MSBNK-BAFG-CSL2311107791
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$SPLASH: splash10-0a4i-0910000000-a6b9f7f55bc4997d718a
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  43.027 13.8 25
  55.0598 8.5 15
  57.0385 18 33
  67.0586 27.3 50
  69.073 8.7 16
  75.0461 5.9 10
  77.0419 36.5 67
  79.0573 49 90
  81.0723 33.4 61
  91.056 54.9 101
  93.0709 13.6 25
  95.0862 18.8 34
  97.0657 8.7 16
  103.0549 26.6 49
  105.0706 134.7 249
  107.0498 129.4 239
  107.0828 11.6 21
  109.0646 18.2 33
  115.0546 57.3 105
  116.0618 24 44
  117.0694 16.8 31
  119.085 11.3 20
  121.0643 31.4 58
  123.08 15.1 27
  127.0541 39.6 73
  128.0621 41.5 76
  129.0696 45 83
  131.0498 37.7 69
  131.0834 60.3 111
  132.057 10.3 19
  133.0647 540.2 999
  141.0699 107.3 198
  142.0776 6 11
  143.0848 14.2 26
  144.0572 127.8 236
  145.0648 117.3 216
  147.0799 34.9 64
  152.0619 20.8 38
  153.0694 32 59
  154.0766 8.9 16
  155.0845 16.2 29
  157.0647 466 861
  158.0722 29.5 54
  159.08 415 767
  161.0953 6.7 12
  165.0696 57.2 105
  166.0774 19.7 36
  167.0851 47.8 88
  169.0674 28.4 52
  169.099 7.8 14
  170.072 17.3 31
  171.0802 86.4 159
  171.1119 5.5 10
  172.0876 16 29
  173.0951 31.6 58
  175.0735 6.6 12
  176.0624 6.9 12
  177.0695 31.5 58
  178.0773 37.1 68
  179.0853 88.9 164
  181.065 68.1 125
  181.0979 17.8 32
  182.0726 59.3 109
  183.0801 78.7 145
  184.0883 35.4 65
  185.0956 74.5 137
  189.0708 6.1 11
  190.0779 7.8 14
  191.0858 22.8 42
  193.1008 15.6 28
  194.0732 60 110
  195.0806 127.9 236
  196.0883 52.2 96
  197.0961 150.2 277
  198.1037 20 36
  199.1117 254.5 470
  201.1264 5.7 10
  203.0856 7.1 13
  205.1005 7.5 13
  207.0815 25.3 46
  208.0884 32.1 59
  209.0961 116.6 215
  210.1044 18.2 33
  211.1115 54.8 101
  213.1271 123.6 228
  215.1051 6.2 11
  221.096 37.8 69
  222.1039 37.2 68
  223.1111 33.5 61
  225.1267 56 103
  227.1421 13.1 24
  233.1315 6.1 11
  235.1114 11.2 20
  236.1194 36.4 67
  241.1574 8.7 16
  249.1256 8.6 15
  251.1423 142.1 262
  269.1511 34.6 63
  287.1631 13.2 24
//