ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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
CH$LINK: COMPTOX DTXSID20891497

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//