ACCESSION: MSBNK-BAFG-CSL23111011609
RECORD_TITLE: Estrone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-00ou-2900000000-6d87d0ff5b1af217f7ba
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  39.0228 9.2 22
  41.0385 10.2 25
  43.0177 22.3 55
  51.0228 17.4 43
  53.0384 7.5 18
  55.0177 14.1 35
  55.0539 5.9 14
  63.0227 5.7 14
  65.0385 39.8 99
  67.0542 25.2 62
  71.0488 6.2 15
  77.0384 259.3 647
  78.0465 6.4 15
  79.0541 152.8 381
  81.0698 22.4 55
  89.0385 23.9 59
  91.0541 192.1 480
  93.0698 7.6 18
  94.0412 19.1 47
  101.039 4.5 11
  102.0461 11.4 28
  103.054 152.7 381
  104.0618 6 14
  105.0697 218.8 546
  107.0491 121 302
  114.0471 4.1 10
  115.0539 399.8 999
  116.0619 163.3 408
  117.0699 23.5 58
  118.0403 8.7 21
  121.0644 7.9 19
  126.0461 14.2 35
  127.0541 186.4 465
  128.0616 271.6 678
  129.0697 88.8 221
  130.077 5.8 14
  131.0492 151.4 378
  131.083 11 27
  132.0564 25.9 64
  133.0645 118.3 295
  139.0545 20.7 51
  140.0615 6.2 15
  141.0698 119.6 298
  142.0776 6.6 16
  143.0489 7.4 18
  143.0847 4.3 10
  144.0567 272.4 680
  145.0637 23.8 59
  151.0543 24.5 61
  152.062 118.1 295
  153.0699 88.9 222
  154.0777 18 44
  155.0844 20.5 51
  157.0649 162.7 406
  158.0731 12 29
  159.0804 22.2 55
  163.0553 4.2 10
  164.0621 13.7 34
  165.0698 145 362
  166.0775 15.2 37
  167.0844 18.4 45
  168.056 9.9 24
  169.065 27.3 68
  170.0718 14.4 35
  171.0803 13 32
  176.062 10.6 26
  177.0691 19 47
  178.0774 57.6 143
  179.0856 30 74
  181.0651 139.9 349
  182.0723 35.2 87
  183.081 19.4 48
  189.0694 6.5 16
  191.0858 5 12
  194.0729 11.3 28
  195.0801 14.4 35
  197.0959 6.9 17
//