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MassBank Record: MSBNK-LCSB-LU047204

Ouabain; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU047204
RECORD_TITLE: Ouabain; LC-ESI-QFT; MS2; CE: 60; 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 6224
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6220
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 1222076.875
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$SPLASH: splash10-054o-2900000000-6cded9ff8cb789c36761
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0544 C4H7+ 1 55.0542 2.38
  57.0336 C3H5O+ 1 57.0335 1.36
  67.0543 C5H7+ 1 67.0542 0.66
  71.0492 C4H7O+ 1 71.0491 0.39
  79.0543 C6H7+ 1 79.0542 1.53
  81.07 C6H9+ 1 81.0699 1.62
  83.0493 C5H7O+ 1 83.0491 1.59
  85.0285 C4H5O2+ 1 85.0284 0.92
  91.0543 C7H7+ 1 91.0542 0.85
  93.07 C7H9+ 1 93.0699 1.62
  105.0701 C8H9+ 1 105.0699 2.03
  107.0855 C8H11+ 1 107.0855 0.21
  109.065 C7H9O+ 1 109.0648 2.31
  111.0442 C6H7O2+ 1 111.0441 1.66
  115.0543 C9H7+ 1 115.0542 1.05
  117.0698 C9H9+ 1 117.0699 -0.6
  119.0857 C9H11+ 1 119.0855 1.6
  121.0651 C8H9O+ 1 121.0648 2.72
  125.0603 C7H9O2+ 1 125.0597 4.78
  128.0623 C10H8+ 1 128.0621 1.61
  129.07 C10H9+ 1 129.0699 0.92
  131.0857 C10H11+ 1 131.0855 1.06
  133.1017 C10H13+ 1 133.1012 3.84
  141.07 C11H9+ 1 141.0699 0.63
  142.0782 C11H10+ 1 142.0777 3.54
  143.0858 C11H11+ 1 143.0855 1.62
  145.1015 C11H13+ 1 145.1012 2.05
  147.0808 C10H11O+ 1 147.0804 2.53
  155.0859 C12H11+ 1 155.0855 2.49
  157.1013 C12H13+ 1 157.1012 0.76
  159.0812 C11H11O+ 1 159.0804 4.49
  159.1171 C12H15+ 1 159.1168 1.84
  163.0761 C10H11O2+ 1 163.0754 4.69
  167.0861 C13H11+ 1 167.0855 3.17
  169.1017 C13H13+ 1 169.1012 2.99
  173.0964 C12H13O+ 1 173.0961 2.06
  179.0855 C14H11+ 1 179.0855 -0.36
  180.0945 C14H12+ 1 180.0934 6.19
  181.1015 C14H13+ 1 181.1012 1.96
  183.1165 C14H15+ 1 183.1168 -2.03
  193.1015 C15H13+ 1 193.1012 1.67
  195.1175 C15H15+ 1 195.1168 3.57
  217.1015 C17H13+ 1 217.1012 1.42
  219.1166 C17H15+ 1 219.1168 -0.97
  259.1479 C20H19+ 1 259.1481 -0.79
  273.1629 C21H21+ 1 273.1638 -3.28
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  55.0544 3051.6 129
  57.0336 3315.8 140
  67.0543 2572.5 109
  71.0492 12167.7 515
  79.0543 4596.2 194
  81.07 2985.7 126
  83.0493 5869.7 248
  85.0285 15240.8 645
  91.0543 13090.1 554
  93.07 3805.8 161
  105.0701 7917.3 335
  107.0855 3306.6 140
  109.065 2370.5 100
  111.0442 2392.9 101
  115.0543 3842.2 162
  117.0698 10742.9 455
  119.0857 4377.3 185
  121.0651 2393 101
  125.0603 2458.1 104
  128.0623 4403.6 186
  129.07 22616.6 958
  131.0857 15773.8 668
  133.1017 2740.4 116
  141.07 14054.6 595
  142.0782 2687.4 113
  143.0858 17440.7 739
  145.1015 10153.9 430
  147.0808 4061.8 172
  155.0859 6507.8 275
  157.1013 23571.2 999
  159.0812 3702.5 156
  159.1171 3958.3 167
  163.0761 2407.3 102
  167.0861 5360.3 227
  169.1017 4603.1 195
  173.0964 3673.6 155
  179.0855 2036.9 86
  180.0945 2300.7 97
  181.1015 5692.1 241
  183.1165 2870.3 121
  193.1015 3711.1 157
  195.1175 2860 121
  217.1015 2502.6 106
  219.1166 2848.2 120
  259.1479 2408.1 102
  273.1629 2487.3 105
//

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