No | tR, min | Compound name | Molecular formula, [M–H]– | Calculated mass, [M–H]– | Exact mass, [M–H]– | Δ mDa | MS2 Fragments, (% Base Peak) | MS3 Fragments, (% Base Peak) | MS4 Fragments, (% Base Peak) |
---|---|---|---|---|---|---|---|---|---|
Phenolic acids and derivatives | |||||||||
1 | 2.35 | Gallic acida | C7H5O5– | 169.01425 | 169.01476 | − 0.51 | 125(100) | 96(14), 79(4), 81(100), 9741), 107(5) | ND |
2 | 3.98 | Dihydroxybenzoyl hexoside | C13H15O9– | 315.07216 | 315.07303 | − 0.87 | 109(13), 152(45), 153(100), 163(9), 165(12) | 108(4), 109(100) | 65(14), 81(100) |
3 | 4.32 | Protocatechuic acida | C7H5O4– | 153.01933 | 153.02006 | − 0.72 | 109(100), 110(5) | 65(100), 75(8), 81(43), 227(11) | ND |
4 | 4.52 | Dihydroxybenzoic acid pentosyl-hexoside | C18H23O13– | 447.11442 | 447.11586 | − 1.45 | 152(100), 163(65), 177(35), 179(32), 207(35) | 108(100), 124(3) | ND |
5 | 4.60 | Caffeoyl-quinic acid isomer | C16H17O9– | 353.08781 | 353.08892 | − 1.12 | 135(6), 179(31), 180(3), 191(100), 192(5) | 109(28), 111(41), 127(100), 171(26), 173(69) | 81(7), 83(17), 85(100), 99(33), 109(28) |
6 | 4.64 | Feruloyl-quinic acid hexoside isomer 1 | C23H29O14– | 529.15628 | 529.16127 | − 4.99 | 173(62), 191(100), 193(10), 337(17), 367(74) | 85(81), 93(51), 99(21), 109(20), 127(100) | 81(28), 83(100), 85(41), 99(20), 109(27) |
7 | 4.71 | Caffeoyl-hexaric acid | C15H15O11– | 371.06199 | 371.06311 | − 1.13 | 163(15), 191(17), 209(100), 323(10), 325(17) | 85(24), 191(100) | 85(100), 111(6), 147(12), 173(8) |
8 | 4.83 | Caffeoyl-quinic acid hexoside | C22H27O14– | 515.14063 | 515.14317 | − 2.54 | 191(26), 323(100), 324(13), 341(12), 353(13) | 133(4), 161(100) | 117(18), 133(100) |
9 | 5.15 | Feruloyl-hexaric acid | C16H17O11– | 385.07764 | 385.07870 | − 1.07 | 191(100), 209(5), 367(5) | 85(100), 129(7), 147(14), 173(4) | 57(100) |
10 | 5.17 | Coumaroyl-quinic acid isomer 1 | C16H17O8– | 337.09289 | 337.09357 | − 0.67 | 119(6), 163(100), 164(7), 173(4) | 119(100) | ND |
11 | 5.24 | Chlorogenic acida | C16H17O9– | 353.08781 | 353.08813 | − 0.32 | 179(3), 191(100) | 85(100), 93(57), 111(35), 127(89), 173(63) | ND |
12 | 5.26 | Feruloyl-quinic acid hexoside isomer 2 | C23H29O14– | 529.15628 | 529.15889 | − 2.62 | 175(29), 191(100), 193(8), 367(70) | 85(95), 93(70), 111(28), 127(100), 173(53) | 81(25), 83(26), 85(100), 99(37), 109(39) |
13 | 5.27 | p-Coumaric acida | C9H7O3– | 163.04007 | 163.04072 | − 0.65 | 119(100) | 119(100), 91(29) | ND |
14 | 5.29 | Coumaroyl hexoside | C15H17O8– | 325.09289 | 325.09305 | − 0.16 | 119(9), 163(100), 164(8), 279(5) | 119(100) | ND |
15 | 5.38 | p-Hydroxybenzoic acida | C7H5O3– | 137.02442 | 137.02493 | − 0.51 | 93(100), 94(7), 109(3) | ND | ND |
16 | 5.47 | Feruloyl-quinic acid isomer 1 | C17H19O9– | 367.10346 | 367.10347 | − 0.01 | 134(6), 193(100), 194(4) | 134(100), 149(21) | 106(100) |
17 | 5.53 | Gentisic acida | C7H5O4– | 153.01933 | 153.01991 | − 0.57 | 109(100), 110(7) | 81(100), 90(20), 95(12), 168(13), 198(15) | ND |
18 | 5.54 | Feruloyl hexoside | C16H19O9– | 355.10346 | 355.10367 | − 0.21 | 191(8), 193(100), 194(3) | 134(73), 149(100), 178(69) | 134(100) |
19 | 5.76 | Aesculetina | C9H5O4– | 177.01933 | 177.01989 | − 0.56 | 131(5), 133(18), 134(9), 135(100), 147(4) | 91(100), 93(12), 107(96), 180(10), 195(10) | ND |
20 | 5.76 | Caffeic acida | C9H7O4– | 179.03498 | 179.03552 | − 0.54 | 89(3), 133(2), 135(100), 136(8) | 93(15), 106(6), 107(100), 117(24), 135(35) | ND |
21 | 5.89 | Coumaroyl-quinic acid isomer 2 | C16H17O8– | 337.09289 | 337.09279 | 0.10 | 163(5), 173(11), 191(100), 192(3) | 85(100), 93(50), 111(38), 127(90), 173(62) | 53(100), 75(76), 100(85), 113(85), 176(85) |
22 | 6.18 | Feruloyl-quinic acid isomer 2 | C17H19O9– | 367.10346 | 367.10277 | 0.69 | 173(25), 191(100), 192(4), 193(5) | 85(100), 93(61), 111(36), 127(82), 173(65) | 57(100), 70(19), 81(19), 167(22) |
23 | 6.30 | Coumaroyl-quinic acid isomer 3 | C16H17O8– | 337.09289 | 337.09246 | 0.43 | 163(4), 191(100) | 85(100), 93(55), 111(43), 127(95), 173(71) | ND |
24 | 6.49 | Feruloyl-quinic acid isomer 3 | C17H19O9– | 367.10346 | 367.10371 | − 0.26 | 191(100), 192(3), 193(3) | 85(100), 93(70), 111(33), 127(96), 173(68) | 57(100), 80(28), 148(31), 157(27), 162(37) |
25 | 6.82 | Ferulic acida | C10H9O4– | 193.05063 | 193.05092 | − 0.29 | 134(89), 149(100), 178(74) | 134(100) | ND |
26 | 6.82 | Feruloyl pentoside | C15H17O8– | 325.09289 | 325.09482 | − 1.93 | 193(100) | 134(100), 149(40), 178(10) | ND |
27 | 6.89 | Feruloyl-isocitric acid | C16H15O10– | 367.06707 | 367.06703 | 0.04 | 111(16), 155(8), 173(100), 191(20), 321(12) | 111(100), 129(9), 155(32) | ND |
28 | 7.62 | Caffeoyl-feruloyl-quinic acid isomer 1 | C26H25O12– | 529.13515 | 529.13590 | − 0.75 | 173(35), 193(6), 335(20), 349(4), 367(100) | 173(100), 193(20) | 59(10), 71(30), 93(100), 111(44), 155(19) |
29 | 7.72 | Dihydroxybenzoyl-feruloyl acid hexoside | C23H23O12– | 491.11950 | 491.11755 | 1.95 | 161(10), 315(100), 323(30), 447(15), 459(22) | 108(13), 151(10), 153(100), 163(14), 165(19) | 109(100) |
30 | 7.97 | Caffeoyl-feruloyl-quinic acid isomer 2 | C26H25O12– | 529.13515 | 529.13505 | 0.10 | 173(10), 193(5), 335(6), 353(7), 367(100) | 134(6), 173(100), 193(61) | 71(30), 93(100), 109(18), 111(54), 155(20) |
Flavonoid glycosides and aglycones | |||||||||
31 | 5.57 | Apigenin 6,8-di-C-hexoside | C27H29O15– | 593.15119 | 593.15504 | − 3.85 | 353(44), 383(23), 473(100), 503(31), 575(10) | 353(100), 354(6), 383(16) | 297(48), 325(100), 326(7) |
32 | 6.56 | Apigenin 8-C-hexoside | C21H19O10– | 431.09837 | 431.09879 | − 0.42 | 311(100), 312(16), 341(18), 385(5), 413(4) | 283(100), 284(12) | 163(48), 183(50), 211(30), 224(27), 239(100) |
33 | 6.67 | Quercetin 3-O-glucosidea | C21H19O12– | 463.08820 | 463.08780 | 0.40 | 300(14), 301(100), 302(9) | 151(83), 179(100), 255(31), 257(14), 271(44) | 151(100) |
34 | 6.70 | Quercetin 3-O-hexuronide | C21H17O13– | 477.06746 | 477.06840 | − 0.93 | 301(100), 302(9) | 201(46), 229(39), 245(96), 255(100), 283(60) | 155(35), 199(19), 211(11), 227(100) |
35 | 6.72 | Scutellarein 7-O-hexuronide | C21H17O12– | 461.07255 | 461.07256 | − 0.01 | 175(3), 285(100), 286(4) | 165(22), 185(23), 239(54), 241(34), 267(100) | 211(8), 223(13), 239(100) |
36 | 6.99 | Apigenin 7-O-(6"-rhamnosyl)-hexoside | C26H25O15– | 577.11989 | 577.12224 | − 2.34 | 269(100), 270(12), 307(7) | 149(35), 151(23), 201(24), 225(100), 227(21) | 169(30), 181(100), 183(28), 196(20), 197(63) |
37 | 7.10 | Kaempferol 3-O-glucosidea | C21H19O11– | 447.09329 | 447.09209 | 1.20 | 255(18), 284(96), 285(100), 286(14), 327(16) | 229(39), 241(31), 256(85), 257(100), 267(45) | 163(52), 187(14), 213(17), 229(100), 239(24) |
38 | 7.19 | Isorhamnetin 3-O-glucosidea | C22H21O12– | 477.10385 | 477.10352 | 0.33 | 271(9), 285(11), 314(100), 315(31), 257(20) | 243(21), 271(74), 285(100), 286(42), 300(16) | 270(100) |
39 | 7.23 | Apigenin 7-O-hexoside | C21H19O10– | 431.09837 | 431.09827 | 0.10 | 268(15), 269(100), 270(10), 311(3) | 149(33), 197(27), 201(27), 225(100), 269(32) | 169(31), 181(55), 183(48), 196(32), 197(100) |
40 | 7.29 | Apigenin 7-O-hexuronide | C21H17O11– | 445.07764 | 445.07714 | 0.50 | 175(7), 269(100), 270(7) | 149(41), 151(24), 201(27), 225(100), 227(21) | 181(100), 183(82), 196(31), 197(49), 210(14) |
41 | 7.45 | Hispidulin 7-O-hexuronide | C22H19O12– | 475.08820 | 475.08735 | 0.85 | 175(6), 299(100), 300(15) | 284(100), 285(2) | 255(13), 256(100), 284(20) |
42 | 7.48 | Jaceosidin 7-O-hexoside | C23H23O12– | 491.11950 | 491.11788 | 1.62 | 313(42), 314(40), 327(13), 329(73), 476(100) | 313(100), 314(30), 315(12), 327(5), 343(17) | 282(18), 285(84), 295(7), 298(100), 299(10) |
43 | 7.72 | Kaempferide 3-O-hexuronide | C22H19O12– | 475.08820 | 475.08846 | − 0.26 | 175(13), 299(100), 300(14) | 284(100) | 227(12), 255(100), 256(17) |
44 | 7.80 | Kaempferol 3-O-acetyl-hexoside | C23H21O12– | 489.10385 | 489.10605 | − 2.20 | 255(37), 284(100), 285(78), 286(12), 327(20) | 227(14), 255(100), 256(21) | 211(67), 227(100), 255(10) |
45 | 8.10 | Scutellarein | C15H9O6– | 285.04046 | 285.04116 | − 0.70 | 165(28), 223(33), 239(63), 267(100), 268(19) | 211(7), 223(33), 225(7), 239(100) | 167(7), 183(7), 195(57), 211(100) |
46 | 8.68 | Luteolina | C15H9O6– | 285.04046 | 285.04019 | 0.27 | 151(33), 175(80), 199(77), 217(64), 241(100) | 197(91), 198(100), 199(87), 212(16), 213(56) | 169(44), 170(100) |
47 | 8.81 | Nepetin | C16H11O7– | 315.05103 | 315.05103 | 0.00 | 300(100), 301(11) | 216(100), 227(78), 228(88), 255(48), 272(67) | 173(21), 187(8), 188(100), 201(25) |
48 | 9.54 | Apigenina | C15H9O5– | 269.04555 | 269.04539 | 0.16 | 149(49), 151(29), 201(30), 225(100), 227(21) | 169(22), 180(20), 181(100), 183(36), 197(37) | ND |
49 | 9.70 | Kaempferola | C15H9O6– | 285.04046 | 285.04052 | − 0.06 | 183(71), 211(98), 212(10), 213(8), 227(100) | 183(100), 199(56), 250(17) | ND |
50 | 9.72 | Chrysoeriola | C16H11O6– | 299.05611 | 299.05580 | 0.31 | 284(100), 285(11) | 137(68), 212(58), 227(100), 228(75), 255(36) | 183(100), 199(20), 200(17), 213(5) |
51 | 9.74 | Jaceidin | C18H15O8– | 359.07724 | 359.07734 | − 0.10 | 344(100), 345(15) | 329(100) | 242(12), 270(14), 286(6), 301(73), 314(100) |
52 | 9.97 | Jaceosidin | C17H13O7– | 329.06668 | 329.06647 | 0.21 | 314(100), 315(11) | 299(100), 300(3) | 199(6), 227(9), 243(4), 255(11), 271(100) |
53 | 10.03 | Kaempferide | C16H11O6– | 299.05611 | 299.05637 | − 0.25 | 284(100), 285(12) | 227(7), 255(100), 256(8) | ND |
54 | 11.20 | Eupatorin | C18H15O7– | 343.08233 | 343.08217 | 0.16 | 328(100), 329(10) | 313(100) | 270(10), 282(43), 283(10), 285(43), 298(100) |
55 | 11.24 | Centaureidin | C18H15O8– | 359.07724 | 359.07681 | 0.43 | 301(10), 344(100), 345(12) | 301(100), 329(36) | 258(6), 270(9), 286(100) |