ACCESSION: MSBNK-RIKEN_NPDepo-NGA01284
RECORD_TITLE: Lincomycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe, Glycosides, Pyrrolidines

CH$NAME: Lincomycin
CH$COMPOUND_CLASS: Carbohydrates
CH$FORMULA: C₁₈H₃₄N₂O₆S
CH$EXACT_MASS: 406.5455
CH$SMILES: CCC[C@H]1C[C@H](C(O)=NC(C(C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1
CH$IUPAC: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9?,10-,11+,12?,13-,14+,15+,16+,18+/m0/s1
CH$LINK: CAS 154-21-2
CH$LINK: CHEMSPIDER 2272112
CH$LINK: INCHIKEY OJMMVQQUTAEWLP-GOCNHCMZSA-N

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0900000000-0dadfe631259e5cfa240
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  125.3 1.29 1
  125.4 4.15 4
  125.5 8.4 8
  125.6 13.87 13
  125.7 22.95 22
  125.8 39.32 39
  125.9 62.65 62
  126.0 85.69 85
  126.1 99.4 99
  126.2 100.0 99
  126.3 88.94 88
  126.4 68.64 68
  126.5 42.49 42
  126.6 17.59 17
  126.7 2.09 2
//