ACCESSION: MSBNK-RIKEN_NPDepo-NGA01283
RECORD_TITLE: Lincomycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-056r-0901800000-197604df12722364141c
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  125.3 1.61 1
  125.4 4.03 4
  125.5 8.33 8
  125.6 16.28 16
  125.7 30.18 30
  125.8 50.22 50
  125.9 72.59 72
  126.0 90.86 90
  126.1 100.0 99
  126.2 98.81 98
  126.3 88.28 88
  126.4 69.26 69
  126.5 44.12 44
  126.6 19.44 19
  126.7 2.88 2
  358.6 2.6 2
  358.7 3.85 3
  358.8 5.89 5
  358.9 9.41 9
  359.0 14.15 14
  359.1 18.59 18
  359.2 21.01 20
  359.3 20.59 20
  359.4 17.45 17
  359.5 12.29 12
  359.6 6.43 6
  359.7 1.75 1
  406.3 0.86 0
  406.4 2.23 2
  406.5 4.72 4
  406.6 8.55 8
  406.7 15.13 15
  406.8 27.06 27
  406.9 45.55 45
  407.0 67.45 67
  407.1 86.11 86
  407.2 95.66 95
  407.3 93.47 93
  407.4 79.38 79
  407.5 55.79 55
  407.6 29.25 29
  407.7 8.48 8
  407.8 0.09 0
//