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MSP export RIKEN flavour #378

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sneumann opened this issue Mar 16, 2023 · 0 comments
Open

MSP export RIKEN flavour #378

sneumann opened this issue Mar 16, 2023 · 0 comments

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@sneumann
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Hi,
the export to MSP can create two flavours of MSP files:

  1. The "official" NIST MSP, and
  2. The modified flavour by RIKEN / MS-Dial

The export of some newly introduced tags like the Ontology class should be implemented for 2).
Example:

NAME: Corosolic acid; PlaSMA ID-1295
PRECURSORMZ: 471.34798
PRECURSORTYPE: [M-H]-
FORMULA: C30H48O4
Ontology: Organic compounds;Lipids and lipid-like molecules;Prenol lipids;Triterpenoids
INCHIKEY: HFGSQOYIOKBQOW-UHFFFAOYNA-N
SMILES: CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O
RETENTIONTIME: 9.88
CCS: 222.7776231
IONMODE: Negative
Comment: Annotation level-1; PlaSMA ID-1295; ID title-Corosolic acid; Max plant tissue-Standard only
Splash: splash10-00di-0000900000-b1014adc9f4ae34d71f6

Currently, our export does not have
PRECURSORTYPE: [M-H]- , Ontology and Splash
Our RETENTIONTIME has 0.135 min
Our IONMODE is uppercase: NEGATIVE

Yours,
Steffen

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