ACCESSION: MSBNK-BAFG-CSL2311107798
RECORD_TITLE: 16alpha-hydroxyestrone; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-016r-7900000000-e97c2405bc461c3d8a5a
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  43.0266 11.9 51
  53.0448 4.3 18
  55.0237 3.2 13
  60.0053 2.8 12
  65.0432 64.7 280
  66.0495 4.6 19
  73.0091 2.8 12
  74.0181 31.7 137
  75.0257 30.7 133
  76.0329 19.3 83
  77.0421 186.7 809
  78.0484 17.8 77
  79.0564 10.1 43
  85.0081 3.7 16
  86.0166 9.5 41
  87.024 15.5 67
  88.0314 6.1 26
  89.0407 114.1 494
  91.0553 21 91
  94.0413 3.8 16
  98.0151 9.1 39
  99.0226 5 21
  101.0386 7.7 33
  102.0467 42.4 183
  103.054 16.8 72
  107.0485 4.1 17
  113.0383 12.8 55
  114.0459 6.5 28
  115.0545 230.3 999
  116.0607 2.5 10
  125.038 4.8 20
  126.0465 32.4 140
  127.0535 29.8 129
  128.0616 37.1 160
  131.048 5.4 23
  137.0372 3.2 13
  139.0537 28.4 123
  149.0394 2.6 11
  150.0456 32.1 139
  151.0535 32.2 139
  152.0615 38.5 167
  161.0373 3.2 13
  162.0463 6.2 26
  163.0534 30.9 134
  164.0609 10.8 46
  165.0688 11.3 49
  174.0461 2.4 10
  176.0609 8.9 38
  187.0544 5.2 22
  188.0611 2.4 10
  189.0701 4.8 20
  200.0612 3.8 16
//