ACCESSION: MSBNK-BAFG-CSL2311107792
RECORD_TITLE: 16alpha-hydroxyestrone; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0a4i-0900000000-664bba8589678422b097
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  43.0274 13.8 29
  55.0228 5.8 12
  55.0598 9.2 19
  57.0399 12.8 27
  65.043 7.9 16
  67.0588 32.5 68
  69.0742 5 10
  77.0422 58.1 122
  79.0577 65.7 138
  81.0729 25.2 53
  91.0566 86.1 181
  93.0716 10.6 22
  95.087 11.6 24
  103.055 39.4 83
  105.0713 219.9 464
  107.0505 130.1 274
  109.0652 10 21
  115.0551 106.4 224
  116.0626 38.3 80
  117.07 24.1 50
  119.0857 10.3 21
  121.0654 21.4 45
  127.055 62.7 132
  128.0626 70 147
  129.0706 72.6 153
  131.0502 70.7 149
  131.0841 58.5 123
  132.0572 15.8 33
  133.0656 455 960
  141.0712 169.6 358
  142.0773 7.2 15
  143.0859 15.1 31
  144.0581 243.8 514
  145.0655 107.7 227
  147.0803 23.6 49
  151.0545 5.7 12
  152.0627 31.2 65
  153.0707 45.6 96
  154.078 12.3 25
  155.0856 19.6 41
  157.0658 473.2 999
  158.0732 40.8 86
  159.0814 288.5 609
  165.0706 85.8 181
  166.0784 28 59
  167.0863 52 109
  169.0691 32.8 69
  169.0994 8 16
  170.0734 20.1 42
  171.0815 79.9 168
  171.1142 5.7 12
  172.0891 15.7 33
  173.0967 6.9 14
  176.0631 11.2 23
  177.0707 38.5 81
  178.0784 53.6 113
  179.0867 99.1 209
  181.0659 97.5 205
  181.0983 13.4 28
  182.0731 75.7 159
  183.0811 59.1 124
  184.0889 50 105
  185.0966 31.9 67
  189.0702 8.1 17
  190.0773 9.1 19
  191.0864 22.2 46
  193.1021 13.5 28
  194.0732 72.2 152
  195.0811 69.3 146
  196.0895 45.9 96
  197.0966 44.4 93
  198.1044 9.6 20
  199.1127 88.3 186
  203.0869 9.3 19
  205.1013 6.1 12
  207.0809 32.2 67
  208.089 23.1 48
  209.0972 41.7 88
  210.1035 6.2 13
  211.1125 8.2 17
  213.1277 12.5 26
  219.0817 5.8 12
  220.0893 6.8 14
  221.0968 39.9 84
  222.1056 15.2 32
  223.113 9 19
  235.1128 10.7 22
  236.119 11.2 23
  251.1436 5.5 11
//