ACCESSION: MSBNK-RIKEN_NPDepo-NGA02114
RECORD_TITLE: Lincomycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0a4i-0100900000-d9b95e9732714b970809
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  125.5 1.67 1
  125.6 3.25 3
  125.7 5.9 5
  125.8 9.77 9
  125.9 14.19 14
  126.0 17.86 17
  126.1 19.78 19
  126.2 19.75 19
  126.3 17.92 17
  126.4 14.32 14
  126.5 9.32 9
  126.6 4.24 4
  358.9 2.55 2
  359.0 4.06 4
  359.1 5.52 5
  359.2 6.46 6
  359.3 6.51 6
  359.4 5.56 5
  359.5 3.8 3
  359.6 1.85 1
  406.4 1.24 1
  406.5 3.62 3
  406.6 7.78 7
  406.7 14.65 14
  406.8 26.28 26
  406.9 44.18 44
  407.0 66.26 66
  407.1 86.6 86
  407.2 99.04 98
  407.3 100.0 99
  407.4 88.18 88
  407.5 64.86 64
  407.6 36.21 36
  407.7 12.1 12
  407.8 0.01 0
//