. 2017 May 17;13:145–161. doi: 10.1016/j.dib.2017.05.027

Table 8.

Summary of [M+Na]⁺ and [M+H]⁺ ions identified by LC-MS analysis after roasting (T1) of the Man₃ and mixtures Man₃-CQA-YL, Man₃-CQA, Man₃-YL, and Man₃-LY, with the indication of the m/z values and the proposed assignments.

Proposed assignment	Number of hexose (Hex) units (n)
Proposed assignment	1	2	3	4	5	6	7	8	9
Roasted Man₃
[Hex_n+Na]⁺		365	527	689
Roasted Man₃-CQA-YL^a
[Hex_n+Na]⁺		365	527	689
[Hex_n-H₂O+Na]⁺		347	509
[Hex_n-2H₂O+Na]⁺		329	491
[Hex_n-3H₂O+Na]⁺		311	473
[YL_n+H]⁺	295
[YL_n-H₂O+H]⁺	277
[YL_n-NH₃+O+H]⁺	294
[(CQA)_n+Na]⁺	377
[YL_n(CQA)+H]⁺	631
[Hex_nYL+H]⁺	457	619	781	943	1105
[Hex_nYL-H₂O+H]⁺	439	601	763	925	1087
[Hex_nYL-2H₂O+H]⁺	421	583	745	907	1069
[Hex_nYL-3H₂O+H]⁺	403	565	727	889
[Hex_nYL-4H₂O+H]⁺	385	547	709	871
[Hex_n(YL)₂+H]⁺	733	895	1057
[Hex_nCQAYL+H]⁺	793	955	1117
Roasted Man₃-CQA^a
[Hex_n+Na]⁺		365	527	689	851	1013	1175	1337	1499
[Hex_n-H₂O+Na]⁺		†347	†509	671	833	995	1157	1319
[Hex_n-2H₂O+Na]⁺		329	491	653
[Hex_n-3H₂O+Na]⁺		311	473	635
[(CQA)_n+Na]⁺	377†	713
[(CQA)_nCA+Na]⁺	539‡
[(CQA)_nCA-H₂O+Na]⁺	521‡
[Hex_nCQA+Na]⁺	539‡	701†	863	1025	1187	1349
[Hex_nCQA-H₂O+Na]⁺	521‡	683†
[Hex_nCQA-3H₂O+Na]⁺	485	647
[Hex_n(CQA)₂+Na]⁺	875
[Hex_nQA+Na]⁺	377†	539‡	701†
[Hex_nQA-H₂O+Na]⁺		521‡	683†
[Hex_nCA-H₂O+Na]⁺	†347	†509
Roasted Man₃-YL^a
[Hex_n+Na]⁺	203	365	527	689	851	1013
[Hex_n-H₂O+Na]⁺		347	509
[Hex_n-2H₂O+Na]⁺		329	491
[Hex_n-3H₂O+Na]⁺		311	473
[(YL)_n+H]⁺	295
[(YL)_n-H₂O+H]⁺	277
[(YL)_n-NH₃+O+H]⁺	294
[Hex_nYL+H]⁺	457	619	781	943	1105	1267
[Hex_nYL-H₂O+H]⁺	439	601	763	925	1087	1249
[Hex_nYL-2H₂O+H]⁺	421	583	745	907
[Hex_nYL-3H₂O+H]⁺	403	565	727	889
[Hex_nYL-4H₂O+H]⁺	385	547	709	871
[Hex_n(YL)₂+H]⁺	733	895	1057
Roasted Man₃-LY
[Hex_n+Na]⁺	203	365	527	689	851
[Hex_n-H₂O+Na]⁺		347	509	671	833
[Hex_n-2H₂O+Na]⁺		329	491
[Hex_n-3H₂O+Na]⁺		311	473
[(LY)_n+H]⁺	295
[(LY)_n-H₂O+H]⁺	277
[(LY)_n-NH₃+O+H]⁺	294
[Hex_nLY+H]⁺	457	619	781	943	1105	1267
[Hex_nLY-H₂O+H]⁺	439	601	763	925	1087	1249
[Hex_nLY-2H₂O+H]⁺	421	583	745	907	1069
[Hex_nLY-3H₂O+H]⁺	403	565	727	889
[Hex_nLY-4H₂O+H]⁺	385	547	709	871
[Hex_n(LY)₂+H]⁺	733	895	1057

Ion assignment supported by accurate masses found by LTQ-Orbitrap for roasted mixtures Man₃-CQA and Man₃-YL. The ions marked with the symbol † or ‡ were attributed to different isobaric compounds: † for two and ‡ for three possible compounds. For roasted Man₃-CQA-YL, the ion assignment was made considering the most abundant isobaric compounds identified in the roasted mixture Man₃-CQA. However, the presence of isobars in roasted Man₃-CQA-YL cannot be excluded.