ACCESSION: MSBNK-LCSB-LU047205
RECORD_TITLE: Ouabain; LC-ESI-QFT; MS2; CE: 75; 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 6219
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6216
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 1042190.875
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$SPLASH: splash10-002f-3900000000-6b18b30b27066e2d69b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 1.41
  57.0335 C3H5O+ 1 57.0335 -0.18
  67.0543 C5H7+ 1 67.0542 0.44
  71.0492 C4H7O+ 1 71.0491 0.18
  79.0541 C6H7+ 1 79.0542 -1.46
  81.0699 C6H9+ 1 81.0699 0.68
  83.0492 C5H7O+ 1 83.0491 0.68
  85.0284 C4H5O2+ 1 85.0284 0.03
  91.0544 C7H7+ 1 91.0542 1.36
  93.07 C7H9+ 1 93.0699 1.62
  95.0492 C6H7O+ 1 95.0491 0.75
  105.0699 C8H9+ 1 105.0699 0.43
  109.0649 C7H9O+ 1 109.0648 0.77
  111.0442 C6H7O2+ 1 111.0441 0.98
  115.0543 C9H7+ 1 115.0542 0.32
  116.0621 C9H8+ 1 116.0621 0.41
  117.0699 C9H9+ 1 117.0699 0.32
  119.0856 C9H11+ 1 119.0855 0.7
  128.0622 C10H8+ 1 128.0621 1.38
  129.0699 C10H9+ 1 129.0699 0.21
  130.0778 C10H10+ 1 130.0777 0.58
  131.0856 C10H11+ 1 131.0855 0.6
  141.0701 C11H9+ 1 141.0699 1.6
  142.0779 C11H10+ 1 142.0777 1.29
  143.0855 C11H11+ 1 143.0855 -0.2
  145.0646 C10H9O+ 1 145.0648 -1.04
  145.1015 C11H13+ 1 145.1012 2.05
  154.0781 C12H10+ 1 154.0777 2.79
  155.0854 C12H11+ 1 155.0855 -0.66
  157.1013 C12H13+ 1 157.1012 0.76
  159.0805 C11H11O+ 1 159.0804 0.55
  159.1175 C12H15+ 1 159.1168 3.95
  165.07 C13H9+ 1 165.0699 1.05
  166.0778 C13H10+ 1 166.0777 0.51
  167.0856 C13H11+ 1 167.0855 0.25
  169.1016 C13H13+ 1 169.1012 2.36
  178.0777 C14H10+ 1 178.0777 -0.12
  179.0856 C14H11+ 1 179.0855 0.41
  181.1014 C14H13+ 1 181.1012 1.11
  193.1008 C15H13+ 1 193.1012 -2.21
  195.1171 C15H15+ 1 195.1168 1.38
  203.0853 C16H11+ 1 203.0855 -1.04
  217.1014 C17H13+ 1 217.1012 1.21
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  55.0543 4066.2 131
  57.0335 4396.1 141
  67.0543 4507.5 145
  71.0492 14966.9 482
  79.0541 9990.5 321
  81.0699 2529.8 81
  83.0492 2424.2 78
  85.0284 14642 471
  91.0544 24461.2 788
  93.07 5324.7 171
  95.0492 2921.9 94
  105.0699 18443.3 594
  109.0649 2335.6 75
  111.0442 1967.8 63
  115.0543 9557.8 307
  116.0621 3970.9 127
  117.0699 17190.9 553
  119.0856 8479.4 273
  128.0622 16370.5 527
  129.0699 31003.3 999
  130.0778 2362.5 76
  131.0856 13635.4 439
  141.0701 18295.6 589
  142.0779 10400.5 335
  143.0855 16146.5 520
  145.0646 2441.8 78
  145.1015 6000.1 193
  154.0781 3689.4 118
  155.0854 7061.8 227
  157.1013 11195.3 360
  159.0805 3960.3 127
  159.1175 2330.9 75
  165.07 4190.4 135
  166.0778 3489.6 112
  167.0856 3530.9 113
  169.1016 4304.3 138
  178.0777 2797 90
  179.0856 4652.9 149
  181.1014 4174.6 134
  193.1008 2196.3 70
  195.1171 2847.6 91
  203.0853 4089.2 131
  217.1014 2652.6 85
//