MS-DIAL compound identification and annotation confidence

The MS-DIAL annotation code: Version 1.0

LC-IM(ion mobility)-MS/MS, MSP-MS/MS based annotation, lipidomics project


100: RT+CCS+m/z+MS/MS matched, lipid acyl position resolved
110: RT+CCS+m/z+MS/MS matched, lipid acyl chain resolved
120: RT+CCS+m/z+MS/MS matched, lipid class resolved
200: CCS+m/z+MS/MS matched, lipid acyl position resolved
210: CCS+m/z+MS/MS matched, lipid acyl chain resolved
220: CCS+m/z+MS/MS matched, lipid class resolved
300: RT+m/z+MS/MS matched, lipid acyl position resolved
310: RT+m/z+MS/MS matched, lipid acyl chain resolved
320: RT+m/z+MS/MS matched, lipid class resolved
400: m/z+MS/MS matched, lipid acyl position resolved
410: m/z+MS/MS matched, lipid acyl chain resolved
420: m/z+MS/MS matched, lipid class resolved
500: RT+CCS+m/z matched
510: CCS+m/z matched
520: RT+m/z matched
530: m/z matched
999: Unknown
*RT match should be equal to 0.5 min or less. If less than 0.5 min is used for the RT tolerance, the tolerance is used for level 1 annotation.

LC-IM-MS/MS, MSP-MS/MS based annotation, metabolomics project


130: RT+CCS+m/z+MS/MS matched
230: CCS+m/z+MS/MS matched
330: RT+m/z+MS/MS matched
430: m/z+MS/MS matched
500: RT+CCS+m/z matched
510: CCS+m/z matched
520: RT+m/z matched
530: m/z matched
999: Unknown
*RT match should be equal to 0.5 min or less. If less than 0.5 min is used for the RT tolerance, the tolerance is used for level 1 annotation.

LC-MS/MS, MSP-MS/MS based annotation, lipidomics project


300: RT+MS/MS matched, lipid acyl position resolved
310: RT+MS/MS matched, lipid acyl chain resolved
320: RT+MS/MS matched, lipid class resolved
400: MS/MS matched, lipid acyl position resolved
410: MS/MS matched, lipid acyl chain resolved
420: MS/MS matched, lipid class resolved
520: RT+m/z matched
530: m/z matched
999: Unknown
*RT match should be equal to 0.5 min or less. If less than 0.5 min is used for the RT tolerance, the tolerance is used for level 1 annotation.
*"lipid acyl position resolved" is not officially supported yet.

LC-MS/MS, MSP-MS/MS based annotation, metabolomics project


330: RT+m/z+MS/MS matched
430: m/z+MS/MS matched
520: RT+m/z matched
530: m/z matched
999: Unknown
*RT match should be equal to 0.5 min or less. If less than 0.5 min is used for the RT tolerance, the tolerance is used for level 1 annotation.

LC-MS/MS, text DB based annotation


The term "annotated by user-defined text library" is assigned.

GC-MS project


340: RT/RI+EI-MS matched
440: EI-MS matched
999: Unknown
*RT match should be equal to 0.1 min or less. If less than 0.1 min is used for the RT tolerance, the tolerance is used for level 1 annotation.
*Kovats RI match should be equal to 20 or less. If less than 20 is used for the Kovats RI tolerance, the tolerance is used for level 1 annotation.
*Fiehn RI match should be equal to 2000 or less. If less than 2000 is used for the Fiehn RI tolerance, the tolerance is used for level 1 annotation.
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