Example .ssl file for small molecules

2020-11-29

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"