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
//