ACCESSION: MSBNK-BAFG-CSL23111011599
RECORD_TITLE: Estrone; 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$NAME: Estrone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₈H₂₂O₂
CH$EXACT_MASS: 270.162
CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3
CH$LINK: CAS 53-16-7
CH$LINK: INCHIKEY DNXHEGUUPJUMQT-UHFFFAOYSA-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 11.224 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 271.1693
MS$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$SPLASH: splash10-0fvi-6900000000-1f92bc87c73917f3164a
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  39.023 18 42
  41.0386 6.4 15
  43.018 15.1 35
  50.0151 20.2 48
  51.0231 70.8 168
  53.0387 5.3 12
  55.0176 8 19
  61.0068 6.4 15
  62.0151 14.6 34
  63.0229 52.9 125
  65.0386 81.2 193
  66.046 8.8 20
  67.0539 6.2 14
  74.0147 14 33
  75.0225 24.3 57
  76.0305 12.4 29
  77.0382 312.6 743
  78.046 28 66
  79.054 44.7 106
  86.0144 4.4 10
  87.0226 9.7 23
  88.0303 4.3 10
  89.0385 138.6 329
  90.0457 5.2 12
  91.0541 71.7 170
  94.041 13.5 32
  101.0384 11.5 27
  102.0462 57.1 135
  103.054 61.7 146
  105.0697 11.9 28
  107.0486 23.2 55
  113.0376 9.5 22
  114.0463 10.4 24
  115.0538 420.1 999
  116.0616 23.2 55
  118.041 5.8 13
  126.0459 44.8 106
  127.0539 81.4 193
  128.0615 133.2 316
  129.069 5.2 12
  131.0487 30.6 72
  139.0539 41.9 99
  141.0694 11.3 26
  144.0566 12.7 30
  150.0461 22.3 53
  151.0538 45.3 107
  152.0617 134.1 318
  153.0695 12.9 30
  157.0642 5.5 13
  163.0536 30 71
  164.0619 20.1 47
  165.0693 47.6 113
  176.0619 16.9 40
  178.0787 6.2 14
  181.0645 9.1 21
  189.0685 5.3 12
//