ACCESSION: MSBNK-Antwerp_Univ-METOX_N104826_9CB7
RECORD_TITLE: Estrone; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-1648
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min
AC$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 177440
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$SPLASH: splash10-014i-0090000000-a35ada5cdf7fe483d224
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  143.0493 C10H7O- 1 143.0502 -6.8
  145.0652 C10H9O- 1 145.0659 -5.04
  184.088 C13H12O- 1 184.0894 -7.62
  253.1282 C17H17O2- 1 253.1234 18.84
  267.1365 C18H19O2- 1 267.1391 -9.73
  269.1551 C18H21O2- 1 269.1547 1.51
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  143.0493 66 2
  145.0652 730.4 24
  184.088 160.6 5
  253.1282 66.3 2
  267.1365 69.5 2
  269.1551 29596.6 999
//