ACCESSION: MSBNK-Antwerp_Univ-METOX_N104826_B8BB
RECORD_TITLE: Estrone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]-
DATE: 2022.04.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1048

CH$NAME: Estrone
CH$NAME: (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₈H₂₂O₂
CH$EXACT_MASS: 270.1620
CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O
CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
CH$LINK: CAS 53-16-7
CH$LINK: CHEBI 17263
CH$LINK: KEGG C00468
CH$LINK: LIPIDMAPS LMST02010004
CH$LINK: PUBCHEM CID:5870
CH$LINK: INCHIKEY DNXHEGUUPJUMQT-CBZIJGRNSA-N
CH$LINK: CHEMSPIDER 5660

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1678
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.168 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 980.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 269.1547
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 150361
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1

PK$SPLASH: splash10-014i-0190000000-4117c77b786206d800bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0491 C6H7O- 1 95.0502 -11.85
  106.0424 C7H6O- 1 106.0424 -0.41
  107.0504 C7H7O- 1 107.0502 1.08
  119.0487 C8H7O- 1 119.0502 -12.92
  143.0484 C10H7O- 1 143.0502 -12.51
  144.0559 C10H8O- 1 144.0581 -14.9
  145.0656 C10H9O- 1 145.0659 -2.07
  147.0801 C10H11O- 1 147.0815 -9.61
  157.0658 C11H9O- 1 157.0659 -0.55
  159.0786 C11H11O- 1 159.0815 -18.48
  159.1182 C12H15- 1 159.1179 1.82
  171.0821 C12H11O- 1 171.0815 3.28
  171.1376 C10H19O2- 1 171.1391 -8.38
  183.0819 C13H11O- 1 183.0815 1.94
  184.0856 C13H12O- 1 184.0894 -20.66
  185.094 C13H13O- 1 185.0972 -17.05
  212.08 C14H12O2- 1 212.0843 -20.39
  213.1288 C15H17O- 1 213.1285 1.64
  252.1181 C17H16O2- 1 252.1156 10.16
  253.124 C17H17O2- 1 253.1234 2.44
  253.1565 C18H21O- 1 253.1598 -13.12
  267.1398 C18H19O2- 1 267.1391 2.97
  269.1547 C18H21O2- 1 269.1547 0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  95.0491 277.5 12
  106.0424 114.1 5
  107.0504 77.1 3
  119.0487 55.4 2
  143.0484 138.8 6
  144.0559 172.7 7
  145.0656 2659.4 122
  147.0801 54.4 2
  157.0658 99 4
  159.0786 313.5 14
  159.1182 29.1 1
  171.0821 159.8 7
  171.1376 62.9 2
  183.0819 423.4 19
  184.0856 119.1 5
  185.094 41 1
  212.08 40.7 1
  213.1288 108.3 4
  252.1181 70.2 3
  253.124 162 7
  253.1565 27.1 1
  267.1398 100.3 4
  269.1547 21677.5 999
//