ACCESSION: MSBNK-BAFG-CSL23111011601
RECORD_TITLE: Estrone; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0a5a-0930000000-00ada9fb16573ac187f7
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  43.0179 10.4 12
  67.0541 22.2 25
  71.0491 33.7 39
  77.0387 10.9 12
  79.0542 32.6 38
  81.0701 114.4 133
  85.0648 13.6 15
  91.0541 25.4 29
  93.07 67.8 79
  95.0856 32 37
  105.0699 61.9 72
  107.0488 22.9 26
  107.0846 75.2 87
  109.1012 35.6 41
  111.0803 14.9 17
  115.0544 14.9 17
  117.0701 9.8 11
  121.0646 47 54
  121.0999 11.6 13
  127.0544 9.5 11
  128.0625 9.8 11
  129.0695 10.7 12
  131.0847 76.5 89
  133.0646 725 845
  141.0701 62.5 72
  144.0568 58.6 68
  145.0653 181.3 211
  147.0806 45.7 53
  153.0705 11.5 13
  155.0855 9.7 11
  157.0647 828.9 966
  159.0802 856.9 999
  161.0962 17.5 20
  165.0703 24.2 28
  167.0857 23.1 26
  169.071 11.1 12
  169.1001 11.1 12
  171.0808 104.4 121
  172.0882 10.9 12
  173.0965 90 104
  179.0861 72.2 84
  181.0642 10.9 12
  182.0726 32.4 37
  183.0808 207.2 241
  184.0883 115.8 135
  185.0966 120.2 140
  193.1014 13.1 15
  195.0812 9.6 11
  196.0893 22.1 25
  197.0963 627.8 731
  198.1046 162.1 188
  199.1121 11.5 13
  201.1278 130.7 152
  209.0968 37.6 43
  210.1049 10 11
  211.1122 254.4 296
  212.1202 37.9 44
  213.1278 368.9 430
  224.1199 14.6 17
  225.128 67.2 78
  238.1362 21.6 25
  253.1587 815 950
  271.1704 63.6 74
//