ACCESSION: MSBNK-BAFG-CSL2311107794
RECORD_TITLE: 16alpha-hydroxyestrone; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-016r-4900000000-f0841282fc3ab57e4f88
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  43.0263 15.7 38
  55.0241 7.4 18
  65.0438 77.1 188
  66.0501 6.4 15
  67.0574 4.8 11
  74.0179 16.5 40
  75.0262 23.6 57
  76.0335 12.7 31
  77.0427 282.3 691
  78.049 26 63
  79.0573 29.9 73
  86.0166 4.9 11
  87.0249 10 24
  89.0413 125.8 308
  91.0558 51.4 125
  94.0427 8.8 21
  98.0158 4.4 10
  101.0385 12.2 29
  102.0473 53.5 130
  103.0549 48 117
  105.0695 7.6 18
  107.0491 16.6 40
  113.0383 11.4 27
  114.0463 8.6 21
  115.0552 408 999
  116.0615 16.4 40
  118.0409 4.5 11
  125.0385 5.6 13
  126.0465 40.2 98
  127.0546 69.7 170
  128.0624 113 276
  129.0694 4.2 10
  131.0489 21.5 52
  139.0544 42.6 104
  141.0701 8.2 20
  144.0568 6.8 16
  150.0467 35 85
  151.0543 53.3 130
  152.0624 110.7 271
  153.0686 7.7 18
  157.0647 4.2 10
  162.0461 4.3 10
  163.0544 38.4 94
  164.0621 25.9 63
  165.0702 46.9 114
  176.0629 23.3 57
  177.07 5.1 12
  178.0773 5.6 13
  181.0655 4.8 11
  187.0549 6.2 15
  189.0701 13.9 34
  200.0637 5.4 13
  202.0769 4.3 10
//