ACCESSION: MSBNK-BAFG-CSL2311107800
RECORD_TITLE: 16alpha-hydroxyestrone; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-016r-4900000000-093e1b343a59c43245c5
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  43.0271 14.2 25
  53.044 5.8 10
  55.0242 6.6 11
  65.0429 62.9 114
  66.0494 7.2 13
  74.0171 9.6 17
  75.0257 17 30
  76.0338 7.8 14
  77.0421 367.5 668
  78.0484 19.8 35
  79.0568 41.4 75
  87.0236 5.6 10
  89.0405 92.5 168
  91.0558 66.3 120
  94.0417 12 21
  101.0387 11 19
  102.0465 46.2 83
  103.0545 62 112
  105.0692 15.5 28
  107.0487 26.2 47
  113.0376 6.8 12
  114.0456 7.3 13
  115.0546 549.5 999
  116.0613 30.1 54
  126.0461 37.5 68
  127.0541 79.9 145
  128.0618 152.1 276
  129.0689 8.1 14
  131.0487 32.5 59
  139.0538 40.9 74
  141.069 15.3 27
  144.0566 18.2 33
  150.046 25.1 45
  151.054 56.7 103
  152.0618 130.4 237
  153.0697 15.9 28
  157.0644 10.2 18
  163.0539 26.6 48
  164.0617 25.4 46
  165.0694 69.4 126
  176.0614 26.1 47
  177.0692 7 12
  178.0769 11.1 20
  181.064 9.4 17
  189.0697 18.1 32
  202.0759 6.1 11
//