ACCESSION: MSBNK-Athens_Univ-AU239160
RECORD_TITLE: Estrone; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-
DATE: 2019.03.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2391

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$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₂O₂
CH$EXACT_MASS: 270.1619799
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CCC2=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
CH$LINK: COMPTOX DTXSID4022367

AC$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.484 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 269.1532
MS$FOCUSED_ION: PRECURSOR_M/Z 269.1547
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0002-0910000000-2a547a242953421a23a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  143.0491 C10H7O- 1 143.0502 -7.72
  145.0651 C10H9O- 1 145.0659 -5.49
  159.0844 C11H11O- 1 159.0815 18.21
  269.1515 C18H21O2- 1 269.1547 -12.03
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  143.0491 368 200
  145.0651 1836 999
  159.0844 416 226
  269.1515 488 265
//