Example .ssl file for small molecules

2024-03-28

Note that these are tab separated fields, and the otherkeys field itself is tab separated.

file	scan	charge	adduct	inchikey	chemicalformula	moleculename	otherkeys
dexcaf_051017.mzML	01369	-1	[M-H]	ZXPLRDFHBYIQOX-BTBVOZEKSA-N	C24H44O21N0	Glc04Reduced
dexcaf_051017.mzML	01639	-1	[M-H]	NBVGBCYERZIRIP-JAMOUWTMSA-N	C30H54O26N0	Glc05Reduced
dexcaf_051017.mzML	01855	-1	[M-H]	PNHJKLJIDNHXFR-ZGJYWSOBSA-N	C36H64O31N0	Glc06Reduced
dexcaf_051017.mzML	02029	-1	[M-H]	NVKJDLBVRSXYRE-BMFDHOHESA-N	C42H74O36N0	Glc07Reduced
dexcaf_051017.mzML	02179	-1	[M-H]	YMRGEPQWJZHXFF-MGQBKJSVSA-N	C48H84O41N0	Glc08Reduced
dexcaf_051017.mzML	01079	-1	[M-H]	RYYVLZVUVIJVGH-UHFFFAOYSA-N	C8H10N4O2	Caffeine	"InChI:1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3	HMDB:01847	CAS:58-08-2	SMILES:Cn1cnc2n(C)c(=O)n(C)c(=O)c12"