MassBank Record: SM832552



 Estrone-3-(beta-D-glucuronide); LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM832552
RECORD_TITLE: Estrone-3-(beta-D-glucuronide); LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8325

CH$NAME: Estrone-3-(beta-D-glucuronide) CH$NAME: Estrone glucuronide CH$NAME: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C24H30O8 CH$EXACT_MASS: 446.19407 CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1 CH$LINK: CAS 2479-90-5 CH$LINK: KEGG C11133 CH$LINK: LIPIDMAPS LMST05010011 CH$LINK: PUBCHEM CID:115255 CH$LINK: INCHIKEY FJAZVHYPASAQKM-JBAURARKSA-N CH$LINK: CHEMSPIDER 103124
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.067 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 445.1866 MS$FOCUSED_ION: PRECURSOR_M/Z 445.1868 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00kb-0150900000-78a9ec4beb4fe22a8735 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 129.019 C5H5O4- 1 129.0193 -2.29 145.0658 C10H9O- 1 145.0659 -0.36 157.014 C6H5O5- 1 157.0142 -1.58 161.0243 C9H5O3- 1 161.0244 -0.94 175.0248 C6H7O6- 1 175.0248 -0.27 269.1547 C18H21O2- 1 269.1547 -0.1 427.1762 C24H27O7- 1 427.1762 -0.08 445.1867 C24H29O8- 1 445.1868 -0.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 129.019 75437 33 145.0658 20290.6 8 157.014 27240 11 161.0243 5710.1 2 175.0248 310288.6 135 269.1547 1376819.6 603 427.1762 16501.5 7 445.1867 2280686.5 999 //