MassBank Record: NA000072



 Aldosterone; LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000072
RECORD_TITLE: Aldosterone; LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+H]+
DATE: 2018.08.29
AUTHORS: Tobias Schulze, Hubert Schupke, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018
PUBLICATION: 
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

CH$NAME: Aldosterone CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C21H28O5 CH$EXACT_MASS: 360.1937 CH$SMILES: [H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O CH$IUPAC: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 CH$LINK: CAS 52-39-1 CH$LINK: CHEBI 27584 CH$LINK: KEGG C01780 CH$LINK: LIPIDMAPS LMST02030026 CH$LINK: PUBCHEM CID:5839 CH$LINK: INCHIKEY PQSUYGKTWSAVDQ-ZVIOFETBSA-N CH$LINK: CHEMSPIDER 5633
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.727 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 361.2015 MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 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 2.9.1
PK$SPLASH: splash10-002f-0019000000-aa763097737215cbd86e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 147.0808 C10H11O+ 1 147.0804 2.33 265.159 C19H21O+ 1 265.1587 1.07 279.1743 C20H23O+ 1 279.1743 -0.28 289.159 C21H21O+ 1 289.1587 1.11 297.1839 C20H25O2+ 1 297.1849 -3.36 307.1696 C21H23O2+ 1 307.1693 1.02 315.1948 C20H27O3+ 1 315.1955 -2.23 325.1801 C21H25O3+ 1 325.1798 0.96 343.1906 C21H27O4+ 1 343.1904 0.61 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 147.0808 1772.6 25 265.159 4732.3 68 279.1743 8175.2 119 289.159 6060.8 88 297.1839 1102.2 16 307.1696 28280.5 411 315.1948 2551.2 37 325.1801 35546.2 517 343.1906 68578.6 999 //