ACCESSION: MSBNK-Antwerp_Univ-METOX_N104728_9C9C
RECORD_TITLE: beta-Estradiol; LC-ESI-QTOF; MS2; CE: 40eV; 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 1047

CH$NAME: beta-Estradiol
CH$NAME: Estradiol
CH$NAME: (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₈H₂₄O₂
CH$EXACT_MASS: 272.1776
CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O
CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
CH$LINK: CAS 50-28-2
CH$LINK: CHEBI 16469
CH$LINK: KEGG C00951
CH$LINK: LIPIDMAPS LMST02010001
CH$LINK: PUBCHEM CID:5757
CH$LINK: INCHIKEY VOXZDWNPVJITMN-ZBRFXRBCSA-N
CH$LINK: CHEMSPIDER 5554

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1627
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.190 min
AC$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$FOCUSED_ION: BASE_PEAK 223.0285
MS$FOCUSED_ION: PRECURSOR_M/Z 271.1704
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14137
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$SPLASH: splash10-007k-0960000000-2bd6f839634c10ea4b20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0669 C9H9O- 1 133.0659 7.34
  145.0649 C10H9O- 1 145.0659 -6.6
  169.0632 C12H9O- 1 169.0659 -15.72
  183.0808 C13H11O- 1 183.0815 -4.13
  197.0961 C14H13O- 1 197.0972 -5.33
  253.163 C18H21O- 1 253.1598 12.61
  269.15 C18H21O2- 1 269.1547 -17.51
  271.1692 C18H23O2- 1 271.1704 -4.28
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  133.0669 103.1 223
  145.0649 440 955
  169.0632 74.4 161
  183.0808 229.1 497
  197.0961 109.1 236
  253.163 136.5 296
  269.15 73.6 159
  271.1692 460.2 999
//