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MassBank Record: MSBNK-RIKEN_NPDepo-NGA02115

Lincomycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA02115
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-/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$SPLASH: splash10-056r-0901700000-5964d86cd508081ad38f
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  125.3 1.07 1
  125.4 2.91 2
  125.5 7.26 7
  125.6 15.53 15
  125.7 28.4 28
  125.8 45.52 45
  125.9 65.37 65
  126.0 84.39 84
  126.1 97.31 97
  126.2 100.0 99
  126.3 91.39 91
  126.4 72.65 72
  126.5 47.15 47
  126.6 21.66 21
  126.7 3.98 3
  358.6 1.5 1
  358.7 2.91 2
  358.8 5.1 5
  358.9 8.44 8
  359.0 12.88 12
  359.1 17.41 17
  359.2 20.56 20
  359.3 21.19 21
  359.4 18.76 18
  359.5 13.58 13
  359.6 7.23 7
  359.7 2.04 2
  406.4 1.01 1
  406.5 3.19 3
  406.6 7.26 7
  406.7 13.66 13
  406.8 23.2 23
  406.9 36.84 36
  407.0 54.13 54
  407.1 71.81 71
  407.2 84.47 84
  407.3 86.84 86
  407.4 76.1 76
  407.5 54.17 54
  407.6 28.44 28
  407.7 8.23 8
  407.8 0.11 0
//

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