ACCESSION: MSBNK-BAFG-CSL2311107796
RECORD_TITLE: 16alpha-hydroxyestrone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-016r-6900000000-6bbc856a8bcb96501821
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  43.0278 16 43
  53.0446 5.2 14
  55.0238 6.3 17
  65.0438 75.6 204
  66.0506 5.8 15
  74.0183 23.1 62
  75.026 30.5 82
  76.0334 17.2 46
  77.0428 251.8 681
  78.0492 26.3 71
  79.0568 17.6 47
  86.0167 6.8 18
  87.0244 11.8 31
  88.0326 5.8 15
  89.0413 137.2 371
  91.0558 32.5 87
  94.0427 7 18
  98.016 7.3 19
  99.0234 4.6 12
  101.0389 11.1 30
  102.0473 53.8 145
  103.0548 30.3 81
  107.0491 9.6 25
  113.0382 14.3 38
  114.0463 7.9 21
  115.0552 369.3 999
  116.0615 7.4 20
  125.0388 5.3 14
  126.0465 42.9 116
  127.0544 50.6 136
  128.0625 74.8 202
  131.0493 11.7 31
  139.0546 39.9 107
  141.0704 3.8 10
  150.0469 29.8 80
  151.0545 51.2 138
  152.062 70.8 191
  162.0467 5.3 14
  163.0544 37 100
  164.0619 21.4 57
  165.0696 22.5 60
  176.0624 16.1 43
  187.0546 6.2 16
  189.0702 10.3 27
  200.0619 4.7 12
//