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. 2023 Mar 3;13(3):381. doi: 10.3390/metabo13030381

Table 1.

Identification of compounds in the hydroalcoholic leaf extract of Bauhinia ungulata by UHPLC-HRMS2 analysis in the positive mode. The InChIKey (International Chemical Identifier) for the annotated metabolites is presented.

ID Annotation (Correspondent Compound in Database *) Molecular Formula (Neutral) m/z (M + H)+ Retention Time (min) Chemical Class ** Partial InChIKey
1 Quercetin-3-O-β-L-Rhamnofuranoside C21H20O11 449.1055 1.61 Flavonoids OEKUVLQNKPXSOY
2 Quercetin-3-O-Arabinopyranoside C20H18O11 435.0896 1.55 Flavonoids PZZRDJXEMZMZFD
3 [(3R,4R,5R,6S)-6-[2-(5,7-Dihydroxy-4-oxochromen-2-yl)-4,5-dihydroxyphenoxy]-4,5-dihydroxyoxan-3-yl] acetate C22H20O12 477.1023 1.84 Flavonoids TUOJCDPSHAVURV
4 Quercetin 7-Rutinoside C27H30O16 611.1589 1.38 Flavonoids IVTMALDHFAHOGL
5 Tagetiin C21H20O13 481.0965 1.23 Flavonoids YUANNBKEZDNSIV
6 3′,4′,5,7-Tetrahydroxyflavone-4′-O-[α-L-Rhamnopyranosyl-(1→6)-β-D-glucopyranoside] C27H30O15 595.1625 1.47 Flavonoids WDQNUWOVEJHDOP
7 Mearnsitrin C22H22O12 479.1158 1.65 Flavonoids NAQNISJXKDSYJD
8 Tricetin 3-Glucoside C21H20O12 465.1012 1.38 Flavonoids XYILCYMQHZSECK
9 Tricetin C15H10O7 303.0497 1.55 Flavonoids ARSRJFRKVXALTF
10 Kaempferol 3-O-α-L-rhamnofuranoside C21H20O10 433.1127 1.81 Flavonoids FFFIPDPCGREKEW
11 Myricetin 3-O-α-Arabinofuranoside C20H18O12 451.0856 1.35 Flavonoids OXJKSVCEIOYZQL
12 Nitensoside B C28H32O16 625.1730 1.55 Flavonoids MTUPEWBIUKFRBD
13 Luteolin 3′-xyloside C20H18O10 419.0966 1.74 Flavonoids ZUMPYZVELBOZDM
14 Corniculatusin 3-α-L-arabinofuranoside C21H20O12 465.1004 1.62 Flavonoids DYNQYIRMFWJOJH
15 Isorhamnetin 3-O-α-L-arabinofuranoside C21H20O11 449.1079 1.82 Flavonoids OOZLPFOTSYKMTJ
16 2′,3′,5,5′,6′,7-Hexahydroxyisoflavone C15H10O8 319.0437 1.38 Isoflavones XFCGHCBRDUZOSI
17 2′-Hydroxygenistein C15H10O6 287.0546 1.81 Isoflavones GSSOWCUOWLMMRJ
18 4′,5,6,7,8-Pentahydroxyisoflavone-8-Me ether, 6-O-α-L-rhamnopyranoside C22H22O11 463.1221 1.85 Isoflavones VEDUBLIYMIMISG
31 Quercetin C15H10O7 303.0498 2.09 Flavonoids REFJWTPEDVJJIY

* Database: Universal Natural Products Database (UNPD). ** ClassyFire classification.