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. 2021 Jul 30;8:683671. doi: 10.3389/fmolb.2021.683671

TABLE 1.

Table of annotated m/z features detected within leaf extracts of nodulated and lamina tissues of Ardisia crenata and Psychotria punctata measured by LC-MS/MS.

Name RT [min] [M+H]+ [m/z] Exact mass [m/z] Mass accuracy [ppm] Sum formula MS/MS [m/z] Annotation level
Epigallocatechin 14.70 307.0811 307.0812 −0.3 C15H14O7 139, 151, 169, 181 2
Catechina , b 17.81 291.0864 291.0863 0.3 C15H14O6 123, 139, 151, 165 1
Epicatechina , b 19.47 291.0863 291.0863 0.0 C15H14O6 123, 139, 151, 165 1
Epicatechin 3'O-3-hydroxy-2-methyl-propanoateb 22.23 377.1227 377.1230 -0.8 C19H20O8 123, 139, 165, 273 1
Epigallocatechin gallatea 19.75 459.0915 459.0922 −1.5 C22H18O11 139, 151, 289, 307 1
Quercetin 20.24 303.0500 303.0499 0.3 C15H10O7 165, 229, 247, 257 2
Isoquercetin 20.20 465.1023 465.1028 −1.1 C21H20O12 303 2
Quercetin-dirhamnopyranoside-hexoside 20.20 757.2178 757.2186 −1.1 C33H40O20 303, 449, 465, 611 2
Quercetin 20.72 303.0501 303.0499 0.7 C15H10O7 165, 229, 247, 257 2
Isoquercetin 20.71 465.1028 465.1028 0.0 C21H20O12 303 2
Quercetin rha hex pent 20.71 743.2021 743.2029 −1.1 C32H38O20 303, 435, 449, 465, 597, 611 2
Kaempferol 21.11 287.0549 287.0550 −0.3 C15H10O6 165, 213, 231, 241, 269 2
Kaempferol-O-glucoside 21.11 449.1081 449.1078 0.7 C21H20O11 287 2
Kaempferol-O-rutinoside 21.02 595.1643 595.1658 −2.5 C27H30O15 287, 449 2
Robinin or isomer 21.11 741.2236 741.2237 −0.1 C33H40O19 287, 433, 449, 595 2
Kaempferol-O-glucoside 21.65 449.1074 449.1078 −0.9 C21H20O11 287 2
Kaempferol-O-rutinoside 21.65 595.1645 595.1658 −2.2 C27H30O15 287, 449 2
Kaempferol dihexoside 22.01 611.1608 611.1607 0.2 C27H30O16 287, 449 2
Quercetin 22.08 303.0493 303.0499 −2.0 C15H10O7 165, 229, 247, 257 2
Rutin 22.08 611.1599 611.1607 −1.3 C27H30O16 303, 465 2
Kaempferol-O-glucoside 22.84 449.1072 449.1078 −1.3 C21H20O11 287 2
Kaempferol-O-rutinoside 22.84 595.1644 595.1658 −2.4 C27H30O15 287, 449 2
Kaempferol-O-glucoside 23.82 449.1074 449.1078 −0.9 C21H20O11 287 2
Caffeoylquinic acid 15.97 355.1014 355.1024 −2.8 C16H18O9 163 2
Caffeoylquinic acida 17.67 355.1022 355.1024 −0.6 C16H18O9 163 1
Caffeoylquinic acid 18.34 355.1013 355.1024 −3.1 C16H18O9 163 2
Ascorbic acida 3.03 177.0390 177.0394 −2.3 C6H8O6 95, 121, 129, 141, 149 1
Dehydroascorbic acid hydrate 4.05 193.0342 193.0343 −0.5 C6H8O7 95, 147, 157, 165 4
Dehydroascorbic acid 4.05 175.0237 175.0237 0.0 C6H6O6 129, 139, 147 3
GSHa 3.62 308.0908 308.0911 −1.0 C10H17N3O6S 144, 162, 179, 215, 233 1
GSSGa 5.78 613.1585 613.1592 −1.1 C20H32N6O12S2 355, 409, 466, 484, 538 1
Ophthalmic acid 4.05 290.1345 290.1347 −0.7 C11H19N3O6 161, 197, 215, 227 2
Glutamic acida 2.38 148.0603 148.0604 −0.7 C5H9NO4 84, 102 1
Pyroglutamic acid 2.33 130.0495 130.0499 −3.1 C5H7NO3 84 2
Pyroglutamic acid 4.16 130.0499 130.0499 0.0 C5H7NO3 84 2
Asparaginea 2.34 133.0609 133.0608 0.8 C4H8N2O3 87, 97 1
Prolinea 2.47 116.0702 116.0706 −3.4 C5H9NO2 70 1
Methioninea 3.43 150.0583 150.0583 0.0 C5H11NO2S 104 1
Trimethyllysine 2.18 189.1595 189.1598 −1.6 C9H21N2O2 + 60, 84, 130 2
Phenylalaninea 11.36 166.0859 166.0863 −2.4 C9H11NO2 120, 131 1
Tyrosinea 5.43 182.0809 182.0812 −1.6 C9H11NO3 136, 147 1
Tryptophana 16.29 205.0971 205.0972 −0.5 C11H12N2O2 146, 160, 170 1
Kynurenina 11.23 209.0919 209.0921 −1.0 C10H12N2O3 94, 150, 174 1
Cholin 2.34 104.1068 104.1070 −1.9 C5H14NO+ 60 2
Creatine 2.64 132.0770 132.0768 1.5 C4H9N3O2 90 2
N-Acetylserotonin 20.76 219.1125 219.1128 −1.4 C12H14N2O2 160 2
Spermidinea 2.24 146.1652 146.1652 0.0 C7H19N3 72, 75 1
Pavettamine 2.03 252.1915 252.1918 −1.2 C10H25N3O4 82, 100, 118, 135, 210, 217 2
Pantothenic acida 14.18 220.1178 220.1180 −0.9 C9H17NO5 90, 116, 131, 174, 184 1
NAD+ a 3.89 664.1150 664.1164 −2.1 C21H27N7O14P2 232, 348, 428, 524, 542 1
Nicotinate d-ribonucleoside 2.74 256.0810 256.0816 −2.3 C11H14NO6 + 124 2
Riboflavin-5'-phosphate 17.84 457.1113 457.1119 −1.3 C17H21N4O9P 243, 359, 421, 439 2
Leucopterin 4.48 196.0463 196.0465 −1.0 C6H5N5O3 140, 168 2
Adenosine 8.09 268.1035 268.1040 −1.9 C10H13N5O4 136 2
Adenosine monophosphatea 3.30 348.0696 348.0704 −2.3 C10H14N5O7P 136 1
Guanosine 9.92 284.0992 284.0989 1.1 C10H13N5O5 152 2
Guanosine monophosphate 3.43 364.0656 364.0653 0.8 C10H14N5O8P NA 4
Cyclic adenosine monophosphate 4.90 330.0598 330.0598 0.0 C10H12N5O6P NA 4
Cyclic ADP Ribose 4.07 542.0666 542.0680 −2.6 C15H21N5O13P2 232, 428 2
S-methyl-5'-thioadenosine 15.96 298.0973 298.0968 1.7 C11H15N5O3S 136, 145, 163 2
S-methyl-5'-thioadenosine 3.14 298.0964 298.0968 −1.3 C11H15N5O3S 136, 145, 163 2
Zeatin glucoside 14.96 382.1703 382.1721 −4.7 C16H23N5O6 220 2
Disaccharidea 2.63 343.1234 343.1235 −0.3 C12H22O11 145, 163, 181 1
N-Acetylmuramic acid 3.95 294.1185 294.1183 0.7 C11H19NO8 186 2
N-Acetylmuramic acid 6.49 294.1179 294.1183 −1.4 C11H19NO8 186 2
Putative aminosugar 13.96 647.2878 647.2883 −0.7 C26H42N6O13 190, 319, 329, 462 3
Putative aminosugar 14.31 648.2719 648.2723 −0.6 C26H41N5O14 191, 320, 329, 462 2
Putative aminosugar 14.38 850.3661 850.3676 −1.8 C34H55N7O18 319, 462, 532, 647, 661 3
Putative aminosugar 14.47 851.3517 851.3517 0.1 C34H54N6O19 320, 463, 532, 648, 661 3
Putative aminosugar 15.24 689.2983 689.2988 −0.8 C28H44N6O14 232, 258, 329, 361, 458, 504 3
Putative aminosugar 15.31 719.3095 719.3094 0.1 C29H46N6O15 262, 329, 391, 458, 534, 630 3
Putative aminosugar 15.31 922.3883 922.3888 −0.5 C37H59N7O20 262, 391, 534, 701, 719, 833 2
Putative aminosugar 15.56 892.3788 892.3782 0.7 C36H57NO19 262, 361, 504, 532, 671, 689 3
Putative aminosugar 15.74 790.3464 790.3465 −0.1 C32H51N7O16 333, 462, 605, 630, 701 3
Putative aminosugar 15.83 993.4261 993.4259 0.2 C40H64N8O21 333, 462, 532, 605, 790, 833 3
Putative aminosugar 16.28 680.2769 NA NA NA 291, 458, 476 3
Putative aminosugar 16.29 476.1871 476.1875 −0.8 C19H29N3O11 258, 291, 329 3
Putative aminosugar 16.36 679.2664 679.2669 −0.7 C27H42N4O16 291,458, 476, 532 3
FR900359 48.38 1,002.5403 1,002.5394 0.9 C49H75N7O15 385, 456, 603, 799, 974 2
AC-1 44.25 1,032.5525 1,032.5500 2.4 C50H77N7O16 415, 486, 633, 829, 1,004 2
AC-SC 39.74 817.4335 817.4342 −0.9 C40H60N6O12 385, 456, 603, 688, 789 2
Putative cyclic-depsipeptide 31.76 1,123.5748 NA NA NA 385, 456, 506, 662, 773, 976 4
Putative cyclic-depsipeptide 35.12 1,123.5715 NA NA NA 385, 456, 506, 920, 1,002, 1,087 4
Putative cyclic-depsipeptide 37.36 1,123.5723 NA NA NA 385, 456, 506, 789, 931, 1,002 4
Putative cyclic-depsipeptide 42.33 988.5260 988.5237 2.3 C48H73N7O15 385, 456, 589, 674, 785, 960 2
Putative cyclic-depsipeptide 45.46 988.5248 988.5237 1.1 C48H73N7O15 385, 456, 603, 688, 799, 960 2
a

Confirmed with corresponding standard.

b

Confirmed by isolation and structure elucidation.

rha, deoxy-hexose; pent, pentose; hex, hexose; GSH, glutathione; GSSG, glutathione disulfide; NAD+, nicotinamide adenine dinucleotide; ADP, adenosine diphosphate. The m/z features denoted as putative aminosugar correspond to anhydromuropeptides and their derivates. Annotation levels were labelled according to the metabolite identification standard published by the metabolomics society (Goodacre et al., 2007; Sumner et al., 2007). Level 1: the compound is identified with at least two independent parameters compared with an authentic compound. Level 2: the candidate was putatively annotated based on spectral similarity with public or commercial spectral libraries. Level 3: the candidate was assigned to a compound class based on spectral similarity to a known compound of a chemical class. Level 4: unknown compounds quantified based on spectral data but without further identification and classification.