ACCESSION: MSBNK-BAFG-CSL23111011612
RECORD_TITLE: Estrone; 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$NAME: Estrone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 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$SPLASH: splash10-00or-5900000000-a870503aff99166c251b
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  39.0231 18.4 46
  41.0386 8 20
  43.018 17.7 44
  50.0149 13.7 34
  51.0231 58 145
  53.0386 7.8 19
  55.0177 8.1 20
  62.015 9.3 23
  63.023 35.9 90
  65.0387 78.6 197
  66.0464 8.5 21
  67.0544 10 25
  74.0146 8.7 21
  75.023 17.1 42
  76.0308 7.6 19
  77.0385 335.3 840
  78.0462 22.9 57
  79.0543 70.2 176
  81.0699 5.5 13
  87.0231 5.7 14
  89.0386 101.9 255
  90.0459 9.4 23
  91.0543 99.2 248
  94.0416 18.1 45
  101.0382 10.3 25
  102.0467 57.7 144
  103.0543 94.4 236
  105.0701 30.8 77
  107.0491 42.8 107
  113.0384 8.2 20
  114.0464 10.2 25
  115.0541 398.4 999
  116.0622 48.6 121
  118.0418 8.5 21
  125.0386 4.5 11
  126.0467 38 95
  127.0543 109.9 275
  128.0621 183 458
  129.0698 12.6 31
  131.0492 54.9 137
  133.0649 4.2 10
  139.0544 42.7 107
  140.0624 4.9 12
  141.0698 22.7 56
  144.0572 35.1 88
  150.0469 19 47
  151.0541 52.8 132
  152.0623 144.7 362
  153.0703 32.1 80
  155.0548 4.8 12
  157.0648 13.8 34
  163.0549 22.2 55
  164.0619 25.3 63
  165.0706 75 188
  176.0633 19.3 48
  177.0691 7.1 17
  178.0781 14.5 36
  181.0656 22.8 57
  189.0684 7.4 18
//