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MassBank Record: MSBNK-Eawag-EQ368751

Lincomycin; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ368751
RECORD_TITLE: Lincomycin; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3687

CH$NAME: Lincomycin
CH$NAME: N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H34N2O6S
CH$EXACT_MASS: 406.21376
CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O
CH$IUPAC: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)
CH$LINK: CAS 154-21-2
CH$LINK: PUBCHEM CID:3928
CH$LINK: INCHIKEY OJMMVQQUTAEWLP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3791

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 451.2115
MS$FOCUSED_ION: PRECURSOR_M/Z 405.2065
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0a4i-0000900000-5e6dd3a7b2b3cd6b3a3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0137 C2H3O2- 1 59.0139 -2.42
  71.0139 C3H3O2- 1 71.0139 0.1
  83.0502 C5H7O- 1 83.0502 -0.7
  85.0293 C4H5O2- 1 85.0295 -1.8
  89.0244 C3H5O3- 1 89.0244 -0.53
  97.0293 C5H5O2- 1 97.0295 -2.5
  99.0451 C5H7O2- 1 99.0452 -0.94
  109.0294 C6H5O2- 1 109.0295 -0.76
  111.0451 C6H7O2- 1 111.0452 -0.48
  115.04 C5H7O3- 1 115.0401 -0.76
  117.0015 C4H5O2S- 1 117.0016 -0.46
  125.0244 C6H5O3- 1 125.0244 -0.38
  127.04 C6H7O3- 1 127.0401 -0.3
  129.0554 C6H9O3- 1 129.0557 -2.15
  151.0401 C8H7O3- 2 151.0401 0.15
  169.1342 C9H17N2O- 1 169.1346 -2.35
  170.1186 C9H16NO2- 1 170.1187 -0.48
  223.145 C12H19N2O2- 1 223.1452 -1.08
  237.1611 C13H21N2O2- 1 237.1609 1.05
  241.1557 C12H21N2O3- 1 241.1558 -0.27
  253.1556 C13H21N2O3- 1 253.1558 -0.54
  259.1453 C15H19N2O2- 2 259.1452 0.23
  265.1554 C14H21N2O3- 1 265.1558 -1.42
  267.1713 C14H23N2O3- 1 267.1714 -0.47
  277.1555 C15H21N2O3- 2 277.1558 -1
  285.1825 C14H25N2O4- 1 285.182 1.68
  295.1663 C15H23N2O4- 1 295.1663 -0.17
  297.1817 C15H25N2O4- 1 297.182 -0.98
  307.1483 C16H23N2O2S- 1 307.1486 -0.89
  321.181 C17H25N2O4- 1 321.182 -2.93
  325.1589 C16H25N2O3S- 1 325.1591 -0.76
  339.1913 C17H27N2O5- 1 339.1925 -3.79
  343.1697 C16H27N2O4S- 1 343.1697 -0.12
  357.2031 C17H29N2O6- 1 357.2031 0.06
  405.2061 C18H33N2O6S- 1 405.2065 -0.97
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  59.0137 139502.4 3
  71.0139 590452.9 16
  83.0502 69513.2 1
  85.0293 61986.7 1
  89.0244 327378 9
  97.0293 50453 1
  99.0451 42271.4 1
  109.0294 113871.1 3
  111.0451 108932.2 3
  115.04 158420.9 4
  117.0015 70343.6 1
  125.0244 38590.5 1
  127.04 1354163.2 37
  129.0554 36849 1
  151.0401 71215.9 1
  169.1342 290875 8
  170.1186 393637.7 10
  223.145 43132.6 1
  237.1611 39106.2 1
  241.1557 611209.2 16
  253.1556 233961.7 6
  259.1453 55456.8 1
  265.1554 112903.1 3
  267.1713 846858.9 23
  277.1555 390395.3 10
  285.1825 48592.4 1
  295.1663 75537.8 2
  297.1817 713548.1 19
  307.1483 121062.7 3
  321.181 36491.1 1
  325.1589 392439.2 10
  339.1913 73723.4 2
  343.1697 335545.6 9
  357.2031 101635.2 2
  405.2061 36184580 999
//

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