ACCESSION: MSBNK-LCSB-LU047201
RECORD_TITLE: Ouabain; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 472
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6272
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6270
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Ouabain
CH$NAME: 3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₉H₄₄O₁₂
CH$EXACT_MASS: 584.2833
CH$SMILES: C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
CH$LINK: CAS 630-60-4
CH$LINK: CHEBI 472805
CH$LINK: KEGG C01443
CH$LINK: PUBCHEM CID:439501
CH$LINK: INCHIKEY LPMXVESGRSUGHW-HBYQJFLCSA-N
CH$LINK: CHEMSPIDER 388599

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.918 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 585.2906
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 453925.625
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 2.99.2

PK$SPLASH: splash10-0ap0-0109000000-c52919f4ba3ba216b7dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.0439 C6H7O2+ 1 111.0441 -1.29
  129.0545 C6H9O3+ 1 129.0546 -1
  157.1014 C12H13+ 1 157.1012 1.24
  319.169 C22H23O2+ 1 319.1693 -0.95
  337.1795 C22H25O3+ 1 337.1798 -1.02
  349.1787 C23H25O3+ 1 349.1798 -3.29
  355.1904 C22H27O4+ 1 355.1904 0.12
  367.1902 C23H27O4+ 1 367.1904 -0.44
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  111.0439 2524.1 87
  129.0545 7948.3 274
  157.1014 3853.2 133
  319.169 5474.7 189
  337.1795 17051.9 588
  349.1787 3861.1 133
  355.1904 28933.4 999
  367.1902 13921.5 480
//