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. Author manuscript; available in PMC: 2015 Mar 1.
Published in final edited form as: Food Chem. 2013 Sep 12;146:289–298. doi: 10.1016/j.foodchem.2013.08.089

Table 2.

Compounds identified from Fragaria × ananassa cv. Fort Laramie.

Peak
no.		 tR
(min)		 m/z Error
(mmu)		 Formula Adduct MS2 to MS4 data UV λmax
(nm)		 Possible
identification
1a 1.76 341.1083 −0.635 C12H22O11 [M–H]− MS2[341]: 179(100), 161(20), 143(21), 131(7), 119(15), 113(19), 101(6) – Hexosyl hexose
2a 1.89 191.0193 −0.406 C6H8O7 [M–H]− MS2[191]: 173(25), 111(100) – Citric acid or its isomer
3a 2.11 191.0194 −0.326 C6H8O7 [M–H]− MS2[191]: 173(25), 111(100) – Citric acid isomer
4a 2.59 191.0194 −0.286 C6H8O7 [M–H]− MS2[191]: 173(25), 111(100) – Citric acid isomer
5a 3.28 865.1965 −2.007 C45H38O18 [M–H]− MS2[865]: 848(11), 739(15), 713(29), 695(100), 587(8), 577(32), 575(28), 543(8), 451(10), 449(10), 425(11), 413(8), 407(12), 405(6), 363(6), 287(13)MS3[865 → 695]: 677(30), 651(11), 586(15), 585(9), 543(100), 525(15), 451(37), 407(15), 405(51), 391(12), 387(7), 363(48), 299(10), 289(27), 243(46) 234 Proanthocyanidin trimer
6a 3.33 865.196 −2.497 C45H38O18 [M–H]− – – Proanthocyanidin trimer
7a 3.98 783.0670 −1.685 C34H24O22 [M–H]− MS2[783]: 481(28), 301(100), 275(8) – bis-HHDP hexose
8a 5.39 783.0682 −0.465 C34H24O22 [M–H]− MS2[783]: 481(28), 301(100), 275(81) – bis-HHDP Hexose
9a 5.62 289.0924 −0.511 C12H18O8 [M–H]− MS2[289]: 245(6), 161(100), 101(8)MS3[289 → 161]: 143(9), 125(9), 113(61), 101(100), 99(13), 97(11), 89(9), 85(11), 73(7), 71(30) 232, 271 Furaneol hexoside
10a 6.54 285.0614 −0.211 C12H14O8 [M–H]− MS2[285]: 165(6), 153(100), 152(31), 109(7), 108(6)MS3[285 → 153]: 109(100) 231, 283 Dihydroxybenzoic acid xylose
11a 6.73 951.0743 −0.178 C41H28O27 [M–H]− MS2[951]: 907(100), 783(25) Geraniin
12a 7.91 865.1976 −0.967 C45H38O18 [M–H]− MS2[865]: 847(21), 739(64), 713(31), 695(100), 677(6), 587(31), 577(57), 575(33), 543(18), 533(7), 451(21), 449(21), 425(21), 423(8), 413(11), 407(26), 405(11), 289(10), 287(17)MS3[865 → 695]: 677(29), 585(6), 543(100), 525(27), 451(49), 407(11), 405(28), 391(7), 387(8), 363(13), 299(9), 289(14), 243(29) 234, 278 Proanthocyanidin trimer
13a 8.98 865.1976 −0.967 C45H38O18 [M–H]− MS2[865]: 847(27), 739(59), 713(49), 695(100), 587(19), 577(63), 575(33), 559(7), 557(6), 543(17), 533(7), 451(22), 449(22), 425(20), 423(8), 413(11), 407(21), 405(10), 395(6), 289(10), 287(18)MS3[865 → 695]: 678(34), 585(6), 543(100), 542(15), 525(28), 451(36), 407(8), 405(26), 391(11), 363(26), 299(9), 289(23), 243(49) 234, 278 Proanthocyanidin trimer
14a 9.25 1153.261 −1.425 C42H58O37 [M–H]− MS2[1153]: 1135(50), 1028(90), 1009(7), 1002(38), 1001(17), 983(85), 982(6), 965(8), 907(24), 865(100), 863(53), 857(7), 847(25), 846(11), 821(8), 739(50), 738(21), 701(32), 695(25), 694(7), 683(9), 588(6), 577(40), 575(55), 569(6), 560(11), 451(11), 449(18), 423(9), 407(26), 405(11), 395(7) 234, 278 Proanthocyanidin tetramer
15a 10.01 325.0929 −1.267 C15H18O8 [M–H]− MS2[325]: 265(19), 235(7), 205(7), 187(50), 163(90), 145(100), 119(9)MS3[325 → 145]: 117(100) 219, 234, 314 Coumaroyl glucose
16a 11.05 449.1074 −0.148 C21H21O11 M+ MS2[449]: 287(100) 276, 428, 500 Cyanidin 3-O-glucoside*
17a 11.57 849.2031 −0.563 C45H38O17 [M–H]− MS2[849]: 831(22), 724(90), 723(13), 714(7), 697(34), 695(30), 679(12), 577(100), 571(45), 559(74), 553(15), 543(10), 451(19), 433(14), 425(38), 407(25), 397(11), 289(15), 287(20) 234, 278 Epiafzelechin-(4β → 8)-epicatechin-(4β → 8)-epicatechin
18a 12.61 577.1343 −0.859 C30H26O12 [M–H]− MS2[577]: 559(15), 451(54), 425(100), 407(52), 299(10), 289(26), 287(13) 233, 278 Proanthocyanidin dimer
19a 13.32 433.1125 −0.463 C21H21O10 M+ MS2[433]: 271(100) 234, 276, 428, 499 Pelargonidin 3-O-glucoside*
20a 14.87 865.1970 −1.577 C45H38O18 [M–H]− MS2[865]: 847(15), 739(63), 714(34), 713(17), 695(100), 677(6), 587(28), 577(60), 575(29), 569(10), 561(11), 559(8), 543(19), 451(20), 449(12), 425(29), 413(9), 407(33), 405(7), 289(7), 287(18)MS3[865 → 695]: 677(31), 652(7), 569(23), 543(86), 525(49), 451(15), 449(11), 407(100), 405(19), 363(9), 289(12), 243(24) 233, 278 Proanthocyanidin trimer
21a 15.84 449.1089 0.015 C21H22O11 [M–H]− MS2[449]: 355(100), 329(12), 287(36), 269(29), 193(13) MS3[449 → 355]: 193(100), 192(12) 234, 330 Ferulic acid hexose
22a 18.18 935.0782 1.414 C41H28O26 [M–H]− MS2[935]: 633(100), 301(43)MS3[935 → 633]: 463(7), 301(100) 234, 278 Galloyl bis-HHDP Hexose
23a 19.40 433.0406 −0.659 C19H14O12 [M–H]− MS2[433]: 415(6), 301(100), 300(30)MS3[433 → 301]: 301(42), 284(47), 257(100), 229(70), 185(27) 216, 234, 278 Ellagic acid pentoside
24a 19.95 300.9985 −0.45 C14H6O8 [M–H]− MS2[301]: 301(43), 300(6), 284(29), 283(20), 273(15), 257(100), 245(9), 229(69), 213(8), 201(9), 185(39) 233, 366 Ellagic acid*
25a 20.44 447.0563 −0.559 C20H16O12 [M–H]− MS2[447]: 301(100), 300(30)MS3[447 → 301]: 301(13), 284(11), 257(100), 229(27), 185(12) 234, 370 Ellagic acid deoxyhexoside
26a 21.31 447.0566 −0.289 C20H16O12 [M–H]− MS2[447]: 301(100), 300(30)MS3[447 → 301]: 301(25), 300(12), 284(14), 283(40), 271(6), 257(100), 255(6), 245(7), 229(50), 185(23) – Ellagic acid deoxyhexoside
27a 22.99 477.0673 −0.204 C21H18O13 [M–H]− MS2[477]: 301(100)MS3[477 → 301]: 273(20), 257(15), 179(100), 151(69)MS4[477 → 301 → 179]: 151(100) 216, 233, 350 Quercetin 3-O-glucuronide*
28a 23.75 463.088 −0.219 C21H20O12 [M–H]− MS2[463]: 301(100), 300(21)MS3[463 → 301]: 283(8), 273(28), 257(14), 239(6), 193(8), 179(100), 151(75), 107(6) – Quercetin 3-glucoside*
29a 24.41 935.0782 −1.354 C41H28O26 [M–H]− MS2[935]: 918(6), 633(100), 463(7), 301(61) – Galloyl-bis-HHDP-glucose
30a 24.81 355.1031 −0.395 C16 H19 O9 [M–H]− MS2[355]: 337(23), 311(10), 309(100), 207(35), 147(50) 216, 233, 282 Feruloyl hexoside
31a 26.28 934.0712 −0.609 C82H52O54 [M– 2H]2− MS2[934]: 1568(100), 1567(9), 1265(25), 1085(26), 916(31), 915(93), 897(84), 783(32), 633(41), 301(86) 233 Agrimoniin
32a 27.89 461.0725 −0.039 C21H18O12 [M–H]− MS2[461]: 285(100)MS3[461 → 285]: 267(42), 257(100), 243(8), 241(23), 240(17), 239(21), 229(41), 223(11), 213(24), 211(10), 199(16), 197(16), 195(7), 185(7), 163(14), 151(8 217, 233, 265, 350 Kaempferol 3-O-glucuronide*
33a 28.40 447.0934 0.065 C21H20O11 [M–H]− MS2[447]: 327(23), 301(7), 285(90), 284(100), 255(15)MS3[447 → 284]: 255(100), 227(13) 218, 233, 350 Kaempferol 3-O-glucoside
34a 30.33 505.0983 –0.494 C23H22O13 [M–H]− MS2[505]: 487(10), 463(25), 343(6), 301(100), 300(53) – Quercetin 3-acetylglucoside
35a 32.04 489.1039 0.031 C23H22O12 [M–H]− MS2[489]: 285(100)MS3[489 → 285]: 267(59), 257(100), 256(16), 241(25), 240(12), 239(25), 229(57), 223(12), 213(26), 199(26), 197(21), 195(10), 189(6), 165(6), 163(23) – Kaempferol 3-acetylglucoside
36a 44.26 593.1299 −0.124 C30H25O13 [M–H]− MS2[593]: 447(10), 307(6), 285(100) – Kaempferol 3-coumaroylglucoside
*

Confirmed with reference standards.