Skip to main content
. 2018 Apr 19;14(5):63. doi: 10.1007/s11306-018-1359-3

Table 2.

Tentative annotations of peaks detected in the positive ion mode MALDI–FT–ICR–MS and confirmed by LC-TripleTOF MS of the barley roots total lipid analysis

LC–MS m/z (Da) Matched m/z (Da) Δm/z (mDa) Name Formula Ion
235.1681 235.1693 1.2 1,13-Dihydroxy-herbertene* C15H23O2 [M + H]+
361.2386 361.2374 1.2 14R,21R-diHDHA* C22H33O4 [M + H]+
496.3391 496.3398 0.7 LPC (16:0)** C24H51NO7P [M + H]+
518.3227 518.3241 1.4 LPC (18:3)** C26H49NO7P [M + H]+
520.3389 520.3398 0.9 LPC (18:2)** C26H51NO7P [M + H]+
522.3537 522.3554 1.7 LPC (18:1)* C26H53NO7P [M + H]+
542.3206 542.3241 3.5 LPC (20:5)* C28H49NO7P [M + H]+
573.4861 573.4878 1.7 MAG (34:5)* C37H65O4 [M + H]+
575.5021 575.5034 1.3 MAG (34:4)* C37H67O4 [M + H]+
693.4474 693.4490 1.6 PA (36:6)** C39H66O8P [M + H]+
695.4627 695.4647 2.0 PA (36:5)** C39H68O8P [M + H]+
719.4602 719.4647 4.5 PA (38:7)* C41H68O8P [M + H]+
735.4327 735.4348 2.1 SQDG (28:2)* C37H67O12S [M + H]+
736.4871 736.4912 4.1 PE (36:6)** C41H71NO8P [M + H]+
738.5045 738.5069 2.4 PE (36:5)** C41H73NO8P [M + H]+
754.5359 754.5382 2.3 PC (34:4)* C42H77NO8P [M + H]+
756.5522 756.5538 1.6 PC (34:3)** C42H79NO8P [M + H]+
758.5706 758.5695 1.1 PC (34:2)** C42H81NO8P [M + H]+
760.5848 760.5851 0.3 PC (34:1)** C42H83NO8P [M + H]+
778.5393 778.5382 1.1 PC (36:6)** C44H77NO8P [M + H]+
780.5547 780.5538 0.9 PC (36:5)** C44H79NO8P [M + H]+
782.5713 782.5695 1.8 PC (36:4)** C44H81NO8P [M + H]+
784.5859 784.5851 0.8 PC (36:3)** C44H83NO8P [M + H]+
786.6005 786.6008 0.3 PC (36:2)** C44H85NO8P [M + H]+
800.5258 800.5225 3.3 PC (38:9)* C46H75NO8P [M + H]+
806.5671 806.5695 2.4 PC (38:6)* C46H81NO8P [M + H]+
808.5818 808.5851 3.3 PC (38:5)* C46H83NO8P [M + H]+
810.6006 810.6008 0.2 PC (38:4)** C46H85NO8P [M + H]+
857.5159 857.5175 1.6 PI (36:5)** C45H78O13P [M + H]+
868.6766 868.6790 2.4 PC (42:3)** C50H95NO8P [M + H]+
959.5686 959.5727 4.1 DGDG (38:9)* C53H83O15 [M + H]+

Lipid tentative annotations were based on accurate precursor mass search (< 5 ppm) against the LIPID MAPS (Fahy et al. 2007) database

*Validated by LC–MS positive ion mode

**Validated by LC–MS positive and negative mode