Example .ssl file for small molecules

BiblioSpec

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"