ACCESSION: MSBNK-LCSB-LU047206
RECORD_TITLE: Ouabain; LC-ESI-QFT; MS2; CE: 90; 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 6194
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6191
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 844396.1875
MS$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$SPLASH: splash10-004l-3900000000-e04de1e035d2e054e59d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 0.03
57.0335 C3H5O+ 1 57.0335 0.42
67.0543 C5H7+ 1 67.0542 0.55
71.049 C4H7O+ 1 71.0491 -1.43
79.0542 C6H7+ 1 79.0542 -0.3
85.0286 C4H5O2+ 1 85.0284 2.18
91.0542 C7H7+ 1 91.0542 0.18
93.0702 C7H9+ 1 93.0699 3.17
95.0493 C6H7O+ 1 95.0491 1.55
105.0698 C8H9+ 1 105.0699 -0.3
115.0543 C9H7+ 1 115.0542 0.52
116.0621 C9H8+ 1 116.0621 0.68
117.07 C9H9+ 1 117.0699 1.03
119.0856 C9H11+ 1 119.0855 0.51
128.062 C10H8+ 1 128.0621 -0.29
129.0699 C10H9+ 1 129.0699 0.21
130.0776 C10H10+ 1 130.0777 -0.71
131.0853 C10H11+ 1 131.0855 -1.62
141.0699 C11H9+ 1 141.0699 0.2
142.0778 C11H10+ 1 142.0777 0.53
143.0858 C11H11+ 1 143.0855 1.83
145.0649 C10H9O+ 1 145.0648 0.95
145.1011 C11H13+ 1 145.1012 -0.26
154.0779 C12H10+ 1 154.0777 1.4
155.0858 C12H11+ 1 155.0855 1.71
157.1014 C12H13+ 1 157.1012 1.44
165.0699 C13H9+ 1 165.0699 -0.06
166.0779 C13H10+ 1 166.0777 1.15
167.0859 C13H11+ 1 167.0855 2.53
178.0777 C14H10+ 1 178.0777 0.14
179.0857 C14H11+ 1 179.0855 0.84
180.0937 C14H12+ 1 180.0934 1.7
181.1013 C14H13+ 1 181.1012 0.69
193.1015 C15H13+ 1 193.1012 1.74
203.0859 C16H11+ 1 203.0855 1.74
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
55.0542 5552.2 132
57.0335 5224.7 124
67.0543 8283.8 197
71.049 10839.7 258
79.0542 16505.2 393
85.0286 5433.6 129
91.0542 41939.9 999
93.0702 5043.5 120
95.0493 7252.8 172
105.0698 15494.7 369
115.0543 21633.8 515
116.0621 8468.5 201
117.07 14356.4 341
119.0856 6286.2 149
128.062 35492.3 845
129.0699 33521.7 798
130.0776 3330.1 79
131.0853 10569.6 251
141.0699 20603.4 490
142.0778 13204.5 314
143.0858 8651.8 206
145.0649 3426.4 81
145.1011 3273 77
154.0779 3895.6 92
155.0858 5985.1 142
157.1014 2975.2 70
165.0699 10421.4 248
166.0779 5485.5 130
167.0859 4793.3 114
178.0777 4601.9 109
179.0857 3367.3 80
180.0937 3160.2 75
181.1013 3646.5 86
193.1015 2990.7 71
203.0859 3012.2 71
//