ACCESSION: MSBNK-BAFG-CSL23111011604
RECORD_TITLE: Estrone; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0a5c-0900000000-589d9f5901fef05038c2
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  43.0179 22 31
  55.0181 13.1 18
  65.0384 13.1 18
  67.0543 40.2 57
  71.0491 15.8 22
  77.0386 101 143
  79.0544 129.6 184
  81.0699 64.8 92
  91.0541 186.8 265
  93.0696 36.1 51
  95.0856 13 18
  103.0543 68.8 97
  105.0696 425 604
  107.0491 116.3 165
  107.0849 12.8 18
  115.0542 208.9 296
  116.062 84.9 120
  117.0698 45.4 64
  119.0858 9 12
  121.0651 25.6 36
  127.0542 118.1 167
  128.0621 166.9 237
  129.07 118.1 167
  130.0782 8.9 12
  131.0498 65.9 93
  131.0829 87.6 124
  132.0567 31.4 44
  133.0645 676.7 962
  141.0697 382.9 544
  143.0848 12.5 17
  144.0565 524.1 745
  145.0647 135.9 193
  147.0808 29.2 41
  152.062 34 48
  153.0698 66.8 94
  154.0776 25.7 36
  155.0851 46.5 66
  157.0646 702.7 999
  158.0728 25.2 35
  159.0802 433.8 616
  165.0701 126.8 180
  166.078 11.7 16
  167.0856 50.1 71
  169.0697 49.3 70
  169.1002 7.8 11
  170.0727 32.5 46
  171.0806 68.6 97
  172.0881 21.7 30
  173.0962 11.1 15
  177.0691 10.5 14
  178.0776 58.8 83
  179.0857 122.4 174
  181.0651 123.6 175
  181.1002 7.7 10
  182.0727 122 173
  183.0803 138.8 197
  184.0883 16.4 23
  185.0967 41.6 59
  191.0867 8.4 11
  193.1016 13.4 19
  194.0727 16.3 23
  195.0805 39.7 56
  196.0883 42.2 59
  197.0962 92.5 131
  198.1042 67.6 96
  209.096 31.4 44
  210.1041 8.4 11
  211.112 28.7 40
  213.1282 9.4 13
  223.1127 10 14
//