. 2022 Aug 18;5:1251–1265. doi: 10.1016/j.crfs.2022.08.005

Table 2.

LC-HRMS analysis of Kombucha Butterfly Pea Flower (KBPF).

Tentatively Identified Compound	Molecular Formula	Calculated Exact Mass	RT (Min.)	Abundance (Area Max.)
2-[3-methyl-2-(methylimino)-4-oxo-1,3-thiazolan-5-yl]acetic acid	C₇H₁₀N₂O₃S	202.04442	0.904	10,839,195,649.98
5-({[3-chloro-5-(trifluoromethyl)-2-pyridyl]methyl}thio)-4-pentyl-4H-1,2,4-triazol-3-ol	C₁₄H₁₆ClF₃N₄OS	380.07048	0.956	5,991,074,606.21
D-(+)-Maltose	C₁₂H₂₂O₁₁	342.09673	0.929	5,845,139,637.52
Choline	C₅H₁₃NO	103.09952	1.037	769,699,623.67
Diisobutylphthalate	C₁₆H₂₂O₄	278.15074	17.786	617,534,658.14
5-Hydroxymethyl-2-furaldehyde	C₆H₆O₃	126.03132	0.899	501,292,279.09
2,2,6,6-Tetramethyl-1-piperidinol (TEMPO)	C₉H₁₉NO	157.14601	12.233	495,705,793.85
6-Gingerol	C₁₇H₂₆O₄	294.17151	12.899	427,316,447.04
Trigonelline	C₇H₇NO₂	137.02053	0.973	275,584,467.90
NP-004917	C₁₅H₂₆O₃	276.1715	13.309	257,509,864.99
1-Naphthol	C₁₀H₈O	144.05687	12.9	244,672,148.93
D-(+)-Proline	C₅H₉NO₂	115.063	0.976	225,662,810.91
Bis(2-ethylhexyl) phthalate	C₂₄H₃₈O₄	390.27538	23.042	221,505,943.89
11-piperidino-2,3-dihydro-1H-cyclopenta[4,5]pyrido[1,2-a]benzimidazole-4-carbonitrile	C₂₀H₂₀N₄	316.16396	12.898	146,810,705.72
4-Methoxybenzaldehyde	C₈H₈O₂	136.0519	12.899	146,599,833.81
Dibenzylamine	C₁₄H₁₅N	197.11975	7.286	139,615,759.44
L-Pyroglutamic acid	C₅H₇NO₃	129.04207	0.969	119,196,130.35
NP-001596	C₁₆H₃₀O₄	308.1953	18.861	114,561,846.60
L-Phenylalanine	C₉H₁₁NO₂	165.07843	1.862	110,692,221.82
(1S,4aS,7aS)-7-({[(2E)-3-phenylprop-2-enoyl]oxy}methyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid	C₂₅H₂₈O₁₁	504.12334	0.863	106,748,469.46
L-Norleucine	C₆H₁₃NO₂	131.09419	1.369	89,557,756.62
DL-Stachydrine	C₇H₁₃NO₂	143.094	0.986	89,321,851.72
D-Raffinose	C₁₈H₃₂O₁₆	504.14952	0.846	88,220,518.35
DL-Arginine	C₆H₁₄N₄O₂	174.11102	1.016	85,708,926.51
3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one	C₂₇H₃₀O₁₅	594.15709	7.066	78,313,635.73
trans-3-Indoleacrylic acid	C₁₁H₉NO₂	187.06271	3.466	76,089,476.68
Adenine	C₅H₅N₅	135.05403	1.257	69,763,886.35
Eucalyptol	C₁₀H₁₈O	154.12473	6.692	63,991,259.52
Maltotriose	C₁₈H₃₂O₁₆	504.16769	1.152	59,422,862.80
Kaempferol	C₁₅H₁₀O₆	286.04653	7.066	59,418,932.46
D-Lactose monohydrate	C₁₂H₂₂O₁₁	360.11509	1.119	55,835,015.17
1,4:3,6-Dianhydro-2,5-dideoxy-2-[(ethylcarbamoyl)amino]-5-{[4-(3-fluorophenyl)-2-pyrimidinyl]amino}-L-iditol	C₁₉H₂₂FN₅O₃	387.17287	0.817	48,465,960.32
NP-013538	C₁₂H₁₆O₈	288.08348	1.142	48,071,291.82
L-Histidine	C₆H₉N₃O₂	155.06882	0.978	46,235,660.11
Zearalenone	C₇H₁₃NO₂	318.13255	17.922	45,690,501.48
Adenosine	C₁₀H₁₃N₅O₄	267.09593	1.259	43,089,483.64
α-Lactose	C₁₂H₂₂O₁₁	342.11508	0.835	42,515,962.32
3-(3,4-dihydroxyphenyl)propanoic acid	C₉H₁₀O₄	182.04682	1.276	40,328,477.06
Bis(3,5,5-trimethylhexyl) phthalate	C₂₆H₄₂O₄	418.27538	2.502	39,189,919.74
2′-Deoxyadenosine	C₁₀H₁₃N₅O₃	251.09952	0.971	37,766,344.25
L-Glutamic acid	C₅H₉NO₄	147.05264	0.901	37,332,424.63
Trifolin	C₂₁H₂₀O₁₁	448.09941	7.067	33,967,256.93
L(−)-Pipecolinic acid	C₆H₁₁NO₂	129.07862	1.252	33,105,793.50
Tributyl phosphate	C₁₂H₂₇O₄P	266.1639	16.373	31,854,835.20
Guanine	C₅H₅N₅O	151.04904	1.254	31,728,726.77
7-Hydroxycoumarine	C₉H₆O₃	162.03115	14.68	31,380,276.69
Citral	C10H16O	152.11962	6.493	30,955,705.46
L-Valine	C₅H₁₁NO₂	117.07863	1.253	27,634,464.41
methyl 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoate	C₂₁H₁₄O₅	346.08647	0.895	26,511,069.86
Mauritianin	C₃₃H₄₀O₁₉	772.21465	6.648	26,277,739.75
Caprolactam	C₆H₁₁NO	113.08384	3.456	25,592,983.21
3,5-di-tert-Butyl-4-hydroxybenzaldehyde	C₁₅H₂₂O₂	234.16133	16.807	23,011,599.18
DEET	C₁₂H₁₇NO	191.13039	11.6	22,528,611.45
Rutin	C₂₇H₃₀O₁₆	610.15184	6.622	21,407,269.73
n-Pentyl isopentyl phthalate	C₁₈H₂₆O₄	306.20854	17.788	21,360,397.05
4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid	C₁₂H₁₄O₄	222.07053	13.006	19,883,017.93
Luvangetin	C₁₅H₁₄O₄	258.08608	14.678	19,362,093.99
Tetranor-12(S)-HETE	C₁₆H₂₆O₃	266.17694	16.821	19,251,205.23
Crotonic acid	C₄H₆O₂	86.03686	1.259	16,735,205.90
4-{4-[3-(4-chlorophenoxy)propyl]piperazino}-1H-indole	C₂₁H₂₄ClN₃O	369.1624	1.175	16,573,523.70
Avobenzone	C₂₀H₂₂O₃	310.13783	12.9	13,530,322.90
3,5-di-tert-Butyl-4-hydroxybenzoic acid	C₁₅H₂₂O₃	250.15611	14.79	12,754,443.84
Quercetin	C₁₅H₁₀O₇	302.04167	6.621	11,681,843.04
NP-019988	C₁₀H₁₀O₄	176.04688	9.712	11,393,067.22
α-Pyrrolidinopropiophenone	C₁₃H₁₇NO	203.13054	16.478	11,202,837.62
NP-020014	C₁₅H₂₆O₃	276.1715	17.34	10,810,032.65
Acetylcholine	C₇H₁₅NO₂	145.10977	1.255	10,646,937.37
N-Cyclohexyl-N-methylcyclohexanamine	C₁₃H₂₅N	195.19815	7.206	10,324,790.92
2-Hydroxycinnamic acid	C₉H₈O₃	164.03627	4.607	9,786,462.42
Hexamethylenetetramine	C₆H₁₂N₄	140.10568	26.423	9,497,108.70
N,N-Diisopropylethylamine (DIPEA)	C₈H₁₉N	129.15135	4.59	9,450,544.54
Nicotinamide	C₆H₆N₂O	122.04774	1.251	9,205,270.16
NP-008952	C₁₂H₂₀O₄	210.125	12.098	8,881,602.79
Vanillin	C8H8O3	152.04683	6.064	7,823,301.28
7,9-dimethoxy-6-(4-methoxyphenyl)-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one	C₁₉H₁₆O₇	356.08611	9.468	7,603,167.52
Quercetin-3β-D-glucoside	C₂₁H₂₀O₁₂	464.0941	7.098	7,129,490.50
Jasmonic acid	C₁₂H₁₈O₃	210.12251	6.492	6,134,146.60
L-(+)-Citrulline	C₆H₁₃N₃O₃	175.15033	4.306	6,111,632.66
Sunitinib	C₂₂H₂₇FN₄O₂	398.19594	6.068	5,609,740.58

RT = retention time (minutes).