ACCESSION: MSBNK-Eawag-EQ368709
RECORD_TITLE: Lincomycin; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 407.2201
MS$FOCUSED_ION: PRECURSOR_M/Z 407.221
MS$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: splash10-00lr-9000000000-361cfa15d7c183a2402d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.52
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 1.01
53.9975 C2NO+ 1 53.9974 0.37
54.0339 C3H4N+ 1 54.0338 0.64
55.0417 C3H5N+ 1 55.0417 0.53
55.0543 C4H7+ 1 55.0542 0.42
56.0495 C3H6N+ 1 56.0495 0.44
57.0573 C3H7N+ 1 57.0573 0.34
57.9872 C2H2S+ 1 57.9872 -0.22
58.0651 C3H8N+ 1 58.0651 0.25
61.0107 C2H5S+ 1 61.0106 0.86
65.0386 C5H5+ 1 65.0386 0.21
67.0417 C4H5N+ 1 67.0417 0.44
67.0542 C5H7+ 1 67.0542 0.05
68.0495 C4H6N+ 1 68.0495 0.06
69.0573 C4H7N+ 1 69.0573 0.57
69.0699 C5H9+ 1 69.0699 0.48
70.0651 C4H8N+ 1 70.0651 -0.08
78.0086 C3N3+ 1 78.0087 -0.81
79.0542 C6H7+ 1 79.0542 -0.21
80.0495 C5H6N+ 1 80.0495 -0.2
81.0573 C5H7N+ 1 81.0573 0.36
82.0651 C5H8N+ 1 82.0651 0.17
83.0729 C5H9N+ 1 83.073 -0.13
84.0808 C5H10N+ 1 84.0808 0.88
94.0652 C6H8N+ 1 94.0651 0.26
95.0492 C6H7O+ 1 95.0491 0.83
95.0732 C6H9N+ 1 95.073 2.31
96.0808 C6H10N+ 1 96.0808 0.25
105.0447 C6H5N2+ 1 105.0447 -0.33
126.1278 C8H16N+ 1 126.1277 0.98
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
51.0229 55509 1
53.0022 1837467.5 46
53.0386 774304.9 19
53.9975 413205.6 10
54.0339 2804276.2 71
55.0417 1377691.1 35
55.0543 3952394.2 100
56.0495 1668394.4 42
57.0573 938722.9 23
57.9872 386094.7 9
58.0651 964111.4 24
61.0107 184350.1 4
65.0386 1988030.4 50
67.0417 13145172 334
67.0542 1761399.6 44
68.0495 23264842 591
69.0573 424224.6 10
69.0699 470662.9 11
70.0651 7644687 194
78.0086 99113.2 2
79.0542 806626.3 20
80.0495 3665913.5 93
81.0573 2151131.2 54
82.0651 39307008 999
83.0729 1993976.1 50
84.0808 391247 9
94.0652 1351838.1 34
95.0492 382579.2 9
95.0732 74182.1 1
96.0808 3801145.2 96
105.0447 94853 2
126.1278 100844.1 2
//
