MassBank Record: SM832651



 Estrone-3-sulfate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM832651
RECORD_TITLE: Estrone-3-sulfate; 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 8326

CH$NAME: Estrone-3-sulfate CH$NAME: [6,7-3H] E1S CH$NAME: (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) hydrogen sulfate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H22O5S CH$EXACT_MASS: 350.11879 CH$SMILES: CC12CCC3C(CCC4=CC(OS(O)(=O)=O)=CC=C34)C1CCC2=O CH$IUPAC: InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22) CH$LINK: PUBCHEM CID:699 CH$LINK: INCHIKEY JKKFKPJIXZFSSB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 679
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.202 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 349.1113 MS$FOCUSED_ION: PRECURSOR_M/Z 349.1115 MS$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-0059000000-48af526a23f581a19f0a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 145.0657 C10H9O- 1 145.0659 -1.31 269.1546 C18H21O2- 1 269.1547 -0.22 285.15 C18H21O3- 1 285.1496 1.17 349.1113 C18H21O5S- 1 349.1115 -0.5 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 145.0657 68229.9 4 269.1546 8160714 594 285.15 25903.9 1 349.1113 13705815 999 //