ACCESSION: MSBNK-Eawag-EQ368759
RECORD_TITLE: Lincomycin; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-0gb9-9000000000-5d98edea4d87b9b61871
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.25
51.0239 C4H3- 1 51.024 -1.84
52.0192 C3H2N- 1 52.0193 -1.97
53.0032 C3HO- 1 53.0033 -1.1
55.0189 C3H3O- 1 55.0189 -0.7
56.9804 C2HS- 1 56.9804 -0.61
57.0345 C3H5O- 1 57.0346 -1.02
59.0138 C2H3O2- 1 59.0139 -1.41
60.9754 CHOS- 1 60.9754 0.5
63.9624 O2S- 1 63.9624 -0.61
64.0193 C4H2N- 1 64.0193 -0.2
65.0033 C4HO- 1 65.0033 0.33
65.0397 C5H5- 1 65.0397 0.56
65.9986 C3NO- 1 65.9985 0.5
66.0349 C4H4N- 1 66.0349 0.26
67.0189 C4H3O- 1 67.0189 -0.27
68.0142 C3H2NO- 1 68.0142 0.48
68.9982 C3HO2- 1 68.9982 0.68
69.0347 C4H5O- 1 69.0346 1.33
71.0138 C3H3O2- 1 71.0139 -0.32
72.9754 C2HOS- 1 72.9754 0.97
72.993 C2HO3- 1 72.9931 -1.34
73.9833 C2H2OS- 1 73.9832 1.56
76.0194 C5H2N- 1 76.0193 1.02
80.9803 C4HS- 1 80.9804 -1.29
84.9754 C3HOS- 1 84.9754 0.01
90.035 C6H4N- 1 90.0349 0.86
94.0298 C5H4NO- 1 94.0298 -0.4
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
50.0036 34957.4 999
51.0239 5886.8 168
52.0192 6912.3 197
53.0032 18129.3 518
55.0189 30965.9 884
56.9804 14858.6 424
57.0345 1542.8 44
59.0138 5468.6 156
60.9754 19210.3 548
63.9624 5343.4 152
64.0193 5652.4 161
65.0033 3066.8 87
65.0397 3004.5 85
65.9986 10092.9 288
66.0349 13859.1 396
67.0189 25676.3 733
68.0142 27341 781
68.9982 33320.1 952
69.0347 3371.7 96
71.0138 10157.1 290
72.9754 6020.1 172
72.993 1492.5 42
73.9833 8697.8 248
76.0194 6348.9 181
80.9803 6733.9 192
84.9754 1821.6 52
90.035 1415.4 40
94.0298 17692.3 505
//
