ACCESSION: MSBNK-BAFG-CSL23111011611
RECORD_TITLE: Estrone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00or-2900000000-6a174e2dc84f81f07c93
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  39.0231 10 24
  41.0388 7.8 19
  43.018 17.6 43
  50.0151 5.2 12
  51.023 24.3 59
  53.0387 6.1 14
  55.018 10.6 25
  63.023 10.4 25
  65.0387 46.5 113
  66.0464 5.6 13
  67.0541 15 36
  71.0497 5.3 12
  75.0228 5 12
  77.0385 265.9 650
  78.0461 10.7 26
  79.0544 111.2 271
  81.07 12.6 30
  89.0386 40 97
  90.0462 4.4 10
  91.0542 145.9 356
  93.0702 4.2 10
  94.0417 20.1 49
  101.0383 8 19
  102.0466 20.9 51
  103.0541 133.2 325
  104.0621 5.5 13
  105.0699 120.8 295
  107.0493 86.3 211
  114.0461 6.8 16
  115.0541 408.5 999
  116.062 125.9 307
  117.0702 10.9 26
  118.0411 8.6 21
  126.0462 21.2 51
  127.0542 154.5 377
  128.0618 234.2 572
  129.0698 47.2 115
  131.0492 108.2 264
  131.0831 4.9 11
  132.0572 31 75
  133.0649 35.8 87
  139.0546 28.3 69
  140.0611 6 14
  141.07 66.1 161
  144.057 154.1 376
  145.0652 8.4 20
  151.0542 29.1 71
  152.0622 128.5 314
  153.0698 70.1 171
  154.0775 8.9 21
  155.0591 5.9 14
  155.0857 5.8 14
  157.0652 67.9 166
  158.0715 5.3 12
  163.0543 7.2 17
  164.0626 17.8 43
  165.0702 114.1 279
  166.0773 8.5 20
  167.0857 6.4 15
  168.0581 7.2 17
  169.0652 13.6 33
  170.0727 4.6 11
  171.0813 4.1 10
  176.0631 18.2 44
  177.071 14.6 35
  178.0781 38.5 94
  179.086 10.7 26
  181.0654 81.5 199
  182.071 15.9 38
  189.0694 7.4 18
  194.0733 8.1 19
  195.0804 4.1 10
//