ACCESSION: MSBNK-BAFG-CSL23111011600
RECORD_TITLE: Estrone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00or-3900000000-ea347d16a9983fced028
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  39.0226 12.7 26
  41.0383 7.8 16
  43.0177 18.1 38
  50.0148 9.4 19
  51.0228 39.8 83
  53.0384 6.8 14
  55.0177 9.8 20
  62.0149 6.8 14
  63.0227 20.5 43
  65.0385 72.3 151
  66.0462 8.4 17
  67.0538 13.4 28
  75.0225 10.8 22
  77.0382 360.9 757
  78.046 20.3 42
  79.0542 109.8 230
  81.0697 9.2 19
  89.0384 85.7 179
  90.0463 6.3 13
  91.0541 154.8 325
  94.0409 24.1 50
  101.0381 13.3 27
  102.0464 43.7 91
  103.0541 142.1 298
  104.0618 5.4 11
  105.0697 77.2 162
  107.0489 73.6 154
  114.0461 10.4 21
  115.0537 475.8 999
  116.0617 99 207
  117.0693 7.2 15
  118.0408 11.2 23
  126.046 37.1 77
  127.054 166.7 350
  128.0617 361.8 759
  129.0692 27.7 58
  131.0488 90.3 189
  132.0566 9.3 19
  133.0644 13.7 28
  139.0538 42.2 88
  140.0618 7 14
  141.0697 44.7 93
  144.0567 92.1 193
  150.0459 10.1 21
  151.0544 53.3 111
  152.0619 190.1 399
  153.0693 59 123
  155.0575 7.3 15
  157.0646 36.8 77
  163.0543 16.1 33
  164.0621 27.5 57
  165.0699 114 239
  168.0577 5.1 10
  169.0647 8.2 17
  176.0613 24 50
  177.069 11.1 23
  178.0772 27.4 57
  181.0647 57.5 120
  189.0705 8.1 17
//