ACCESSION: MSBNK-BAFG-CSL2311107805
RECORD_TITLE: 16alpha-hydroxyestrone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00or-3900000000-23d7a84133012425b21d
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  43.0267 16.6 30
  53.0444 5.6 10
  55.0239 9.4 17
  65.0437 62 115
  66.0501 6.8 12
  67.0578 8.7 16
  75.0264 11.2 20
  77.0429 349.4 652
  78.0491 17.1 31
  79.0577 64 119
  89.041 74.8 139
  91.0568 96.7 180
  94.0425 13.8 25
  101.0385 11.5 21
  102.0472 41 76
  103.0553 93.7 174
  105.0704 35.6 66
  107.0497 48.1 89
  114.0459 7.4 13
  115.0552 535.1 999
  116.0626 59.1 110
  118.0412 7.1 13
  126.0471 31.4 58
  127.0549 115.8 216
  128.0628 221.5 413
  129.0692 19.5 36
  131.0491 55.9 104
  133.0644 5.8 10
  139.0546 40.2 75
  141.0701 31.3 58
  144.0572 44.3 82
  150.046 19.6 36
  151.0545 63.6 118
  152.0628 171 319
  153.0698 27.3 50
  157.0647 22.4 41
  163.0548 20.9 39
  164.062 29.1 54
  165.0705 106.5 198
  176.0624 33.1 61
  177.0703 10.8 20
  178.0781 25.8 48
  181.0649 24.6 45
  189.0704 22.1 41
  202.0774 11.8 22
//