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"