ACCESSION: MSBNK-LCSB-LU047203
RECORD_TITLE: Ouabain; LC-ESI-QFT; MS2; CE: 45; 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 6235
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6233
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 450421.25
MS$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$SPLASH: splash10-0a4u-2901000000-e4c619d4e71f5dc9213d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0334 C3H5O+ 1 57.0335 -1.45
67.0541 C5H7+ 1 67.0542 -2.18
71.0491 C4H7O+ 1 71.0491 -0.04
79.0541 C6H7+ 1 79.0542 -1.94
81.0699 C6H9+ 1 81.0699 -0.26
83.0493 C5H7O+ 1 83.0491 1.5
85.0284 C4H5O2+ 1 85.0284 -0.15
91.0543 C7H7+ 1 91.0542 0.6
93.0701 C7H9+ 1 93.0699 2.19
105.07 C8H9+ 1 105.0699 0.86
107.0854 C8H11+ 1 107.0855 -1.22
111.0442 C6H7O2+ 1 111.0441 1.11
117.0699 C9H9+ 1 117.0699 0.38
119.0854 C9H11+ 1 119.0855 -0.77
121.0651 C8H9O+ 1 121.0648 2.84
125.0595 C7H9O2+ 1 125.0597 -1.63
129.0546 C6H9O3+ 1 129.0546 -0.29
129.0701 C10H9+ 1 129.0699 2.1
131.0857 C10H11+ 1 131.0855 1.06
133.1013 C10H13+ 1 133.1012 0.74
141.0699 C11H9+ 1 141.0699 0.41
143.0856 C11H11+ 1 143.0855 0.23
145.1012 C11H13+ 1 145.1012 0.47
147.0805 C10H11O+ 1 147.0804 0.46
155.0856 C12H11+ 1 155.0855 0.23
157.1012 C12H13+ 1 157.1012 0.27
159.0807 C11H11O+ 1 159.0804 1.51
159.1169 C12H15+ 1 159.1168 0.69
163.0759 C10H11O2+ 1 163.0754 3.2
167.0858 C13H11+ 1 167.0855 1.8
169.1012 C13H13+ 1 169.1012 -0.08
173.0962 C12H13O+ 1 173.0961 0.57
179.0854 C14H11+ 1 179.0855 -0.78
181.1012 C14H13+ 1 181.1012 0.27
183.1168 C14H15+ 1 183.1168 -0.03
193.1011 C15H13+ 1 193.1012 -0.31
195.1172 C15H15+ 1 195.1168 1.85
219.1173 C17H15+ 1 219.1168 2.23
259.1488 C20H19+ 1 259.1481 2.63
273.1638 C21H21+ 1 273.1638 0.07
319.1693 C22H23O2+ 1 319.1693 0
337.18 C22H25O3+ 1 337.1798 0.43
349.1802 C23H25O3+ 1 349.1798 0.99
355.1902 C22H27O4+ 1 355.1904 -0.4
367.1896 C23H27O4+ 1 367.1904 -2.27
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
57.0334 2708.1 52
67.0541 3093.4 60
71.0491 20433.9 397
79.0541 3067.4 59
81.0699 3349.8 65
83.0493 8322.9 161
85.0284 31764.5 617
91.0543 4656.5 90
93.0701 5080 98
105.07 6979.9 135
107.0854 3707.7 72
111.0442 5144.5 100
117.0699 10344.4 201
119.0854 4405.1 85
121.0651 2680.1 52
125.0595 2511.3 48
129.0546 3477.2 67
129.0701 11613.1 225
131.0857 13655.1 265
133.1013 5595.5 108
141.0699 18416.5 358
143.0856 22020.7 428
145.1012 13043.4 253
147.0805 4492.2 87
155.0856 7363 143
157.1012 51348.6 999
159.0807 8585.9 167
159.1169 9426 183
163.0759 2669.8 51
167.0858 5417.6 105
169.1012 8714.5 169
173.0962 3622.2 70
179.0854 3354.2 65
181.1012 6566.1 127
183.1168 5660.6 110
193.1011 4141.2 80
195.1172 5471.8 106
219.1173 3693.4 71
259.1488 4479.1 87
273.1638 6881 133
319.1693 8212.6 159
337.18 6218.2 120
349.1802 7816.8 152
355.1902 6086.4 118
367.1896 4007 77
//
