ACCESSION: MSBNK-Eawag-EQ368758
RECORD_TITLE: Lincomycin; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-014i-9000000000-ad59f0a4a011829ead74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.45
51.0239 C4H3- 1 51.024 -1.84
52.0193 C3H2N- 1 52.0193 -0.24
53.0032 C3HO- 1 53.0033 -1.29
55.0189 C3H3O- 1 55.0189 -0.7
56.9804 C2HS- 1 56.9804 -0.08
57.0346 C3H5O- 1 57.0346 0.55
58.006 C2H2O2- 1 58.006 0.21
59.0138 C2H3O2- 1 59.0139 -0.05
60.9754 CHOS- 1 60.9754 0.5
63.9625 O2S- 1 63.9624 0.64
64.0193 C4H2N- 1 64.0193 0.58
65.0033 C4HO- 1 65.0033 -0.13
65.0397 C5H5- 1 65.0397 -0.21
65.9985 C3NO- 1 65.9985 0.19
66.0349 C4H4N- 1 66.0349 0.41
67.019 C4H3O- 1 67.0189 0.47
68.0142 C3H2NO- 1 68.0142 0.63
68.9982 C3HO2- 1 68.9982 0.54
69.0346 C4H5O- 1 69.0346 0.17
70.0299 C3H4NO- 1 70.0298 0.89
71.0139 C3H3O2- 1 71.0139 0.66
71.9675 C2OS- 1 71.9675 -0.06
72.9754 C2HOS- 1 72.9754 0.56
72.9933 C2HO3- 1 72.9931 1.82
73.9832 C2H2OS- 1 73.9832 0.89
76.0193 C5H2N- 1 76.0193 0.49
77.0033 C5HO- 1 77.0033 0.54
80.014 C4H2NO- 1 80.0142 -1.97
80.0506 C5H6N- 1 80.0506 0.34
80.9804 C4HS- 1 80.9804 -0.3
81.022 C4H3NO- 1 81.022 -0.15
81.0346 C5H5O- 1 81.0346 -0.23
82.0298 C4H4NO- 1 82.0298 -0.33
82.9962 C4H3S- 1 82.9961 0.91
84.9754 C3HOS- 1 84.9754 0.24
85.0295 C4H5O2- 1 85.0295 -0.27
87.0087 C3H3O3- 1 87.0088 -1.01
90.0349 C6H4N- 1 90.0349 -0.25
94.0298 C5H4NO- 1 94.0298 -0.18
95.0138 C5H3O2- 1 95.0139 -0.35
97.0295 C5H5O2- 1 97.0295 -0.44
98.0248 C4H4NO2- 1 98.0248 0.69
105.022 C6H3NO- 1 105.022 -0.02
106.0298 C6H4NO- 1 106.0298 -0.26
108.0216 C6H4O2- 1 108.0217 -0.35
109.017 C5H3NO2- 1 109.0169 0.67
118.03 C7H4NO- 1 118.0298 1.38
122.0248 C6H4NO2- 1 122.0248 0.48
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
50.0036 28654.6 460
51.0239 7896.6 126
52.0193 13745.2 220
53.0032 19648.4 315
55.0189 62170.1 999
56.9804 16085 258
57.0346 12007.4 192
58.006 2173.7 34
59.0138 27751.8 445
60.9754 19290 309
63.9625 3112.4 50
64.0193 4998.4 80
65.0033 6622.3 106
65.0397 8181.6 131
65.9985 10076.8 161
66.0349 29875.4 480
67.019 43192.2 694
68.0142 32367.2 520
68.9982 57145 918
69.0346 30946.1 497
70.0299 6941.9 111
71.0139 31563.4 507
71.9675 1516.8 24
72.9754 14816.6 238
72.9933 6990.9 112
73.9832 20879.3 335
76.0193 8258.3 132
77.0033 1993 32
80.014 2016.1 32
80.0506 7072.5 113
80.9804 3304.8 53
81.022 16829.5 270
81.0346 5964.1 95
82.0298 8412.4 135
82.9962 6443.9 103
84.9754 1667.2 26
85.0295 2225.7 35
87.0087 2599.7 41
90.0349 2734.6 43
94.0298 55294.1 888
95.0138 1924.8 30
97.0295 5592.3 89
98.0248 3048.9 48
105.022 5745 92
106.0298 1511.7 24
108.0216 9531.9 153
109.017 2614 42
118.03 2327.7 37
122.0248 9560.3 153
//
