ACCESSION: MSBNK-RIKEN_NPDepo-NGA02116
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-/m1/s1
CH$LINK: CAS 154-21-2
CH$LINK: CHEMSPIDER 2272112
CH$LINK: INCHIKEY OJMMVQQUTAEWLP-NOWPCOIGSA-N
CH$LINK: PUBCHEM CID:9911258

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$SPLASH: splash10-004i-0900000000-973b91029dab73c9ace4
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  125.3 0.53 0
  125.4 2.89 2
  125.5 8.07 8
  125.6 16.17 16
  125.7 27.69 27
  125.8 43.97 43
  125.9 64.69 64
  126.0 85.17 85
  126.1 98.33 98
  126.2 100.0 99
  126.3 90.35 90
  126.4 71.22 71
  126.5 45.75 45
  126.6 20.56 20
  126.7 3.41 3
//