ACCESSION: MSBNK-BAFG-CSL23111011605
RECORD_TITLE: Estrone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0a59-0900000000-b295ad055326d5e69545
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  43.018 21.3 25
  55.0177 8.9 10
  67.0541 44.6 52
  69.0694 8.6 10
  71.049 26.4 31
  77.0385 47.3 55
  79.0541 92.5 109
  81.0697 113 133
  91.0539 104.6 123
  93.0697 67.6 79
  95.0849 31.1 36
  103.0538 29.3 34
  105.0695 280.3 331
  107.049 93 109
  107.0838 28.1 33
  109.1007 16.6 19
  115.0537 75.9 89
  116.0612 25.6 30
  117.0694 36.1 42
  119.0852 9.5 11
  121.0646 42.4 50
  127.0537 56.5 66
  128.0616 53.9 63
  129.0695 58.8 69
  131.0826 261.2 308
  132.0563 16.7 19
  133.064 845.8 999
  141.0693 281.1 332
  143.0847 13.4 15
  144.0563 313.2 369
  145.0643 261.8 309
  147.0801 57.2 67
  152.0619 8.6 10
  153.0694 44.6 52
  154.0778 12.7 15
  155.0847 36.9 43
  157.0641 808.4 954
  158.0724 19.3 22
  159.0796 843.2 995
  165.0697 92.2 108
  167.0854 60.7 71
  169.0709 43.6 51
  169.0973 19.6 23
  170.0717 23.1 27
  171.0803 132.5 156
  172.0888 78.4 92
  173.0953 45.9 54
  178.0772 28.1 33
  179.0851 183.7 216
  181.0648 59.4 70
  181.0981 11.9 14
  182.0724 119.3 140
  183.08 230.1 271
  184.0874 130.5 154
  185.0958 123.1 145
  193.1011 25.9 30
  195.0802 33.2 39
  196.0878 53.2 62
  197.0955 440.1 519
  198.1036 200.7 237
  201.127 12.1 14
  209.0957 52.5 62
  210.1024 13.9 16
  211.1116 147.1 173
  212.1186 33.1 39
  213.1268 108.4 128
  223.1118 12.5 14
  224.1193 12.5 14
  225.1276 20.3 23
  238.1347 13.6 16
  253.1585 52.1 61
//