ACCESSION: MSBNK-Athens_Univ-AU239101
RECORD_TITLE: Estrone; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.31
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 9.510 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 367.2266
MS$FOCUSED_ION: PRECURSOR_M/Z 271.1693
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-0190000000-38b40bed2e5c895d292f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0635 C9H9O+ 1 133.0648 -9.99
  157.0639 C11H9O+ 1 157.0648 -5.37
  159.0802 C11H11O+ 1 159.0804 -1.63
  197.0937 C14H13O+ 1 197.0961 -11.99
  201.1263 C14H17O+ 1 201.1274 -5.42
  213.1273 C15H17O+ 1 213.1274 -0.22
  253.1584 C18H21O+ 1 253.1587 -1.33
  254.1644 C17[13]CH21O+ 1 254.1626 7.19
  270.1642 C18H22O2+ 1 270.1614 10.29
  271.1693 C18H23O2+ 1 271.1693 0.22
  272.1717 C17[13]CH23O2+ 1 272.1732 -5.23
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  133.0635 584 67
  157.0639 652 75
  159.0802 556 64
  197.0937 356 41
  201.1263 492 57
  213.1273 324 37
  253.1584 4192 486
  254.1644 1040 120
  270.1642 332 38
  271.1693 8604 999
  272.1717 1928 223
//