ACCESSION: MSBNK-Eawag-EQ368756
RECORD_TITLE: Lincomycin; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-060r-9200000000-c127a80b04007a62e777
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 -1.64
52.0192 C3H2N- 1 52.0193 -1.97
53.0033 C3HO- 1 53.0033 -0.34
55.0189 C3H3O- 1 55.0189 -0.7
57.0346 C3H5O- 1 57.0346 -0.32
58.0061 C2H2O2- 1 58.006 0.38
58.0298 C2H4NO- 1 58.0298 -0.64
59.0138 C2H3O2- 1 59.0139 -0.05
60.9754 CHOS- 1 60.9754 1
63.024 C5H3- 1 63.024 -0.38
63.9624 O2S- 1 63.9624 -0.29
64.0193 C4H2N- 1 64.0193 0.58
65.0032 C4HO- 1 65.0033 -0.59
65.0397 C5H5- 1 65.0397 -0.06
65.9985 C3NO- 1 65.9985 0.19
66.0349 C4H4N- 1 66.0349 0.41
67.019 C4H3O- 1 67.0189 0.32
68.0142 C3H2NO- 1 68.0142 0.63
68.0505 C4H6N- 1 68.0506 -0.63
68.9982 C3HO2- 1 68.9982 0.54
69.0346 C4H5O- 1 69.0346 0.6
70.0299 C3H4NO- 1 70.0298 0.61
71.0139 C3H3O2- 1 71.0139 1.09
71.9677 C2OS- 1 71.9675 1.89
72.9754 C2HOS- 1 72.9754 0.83
72.9932 C2HO3- 1 72.9931 1.27
73.0296 C3H5O2- 1 73.0295 1.05
73.9833 C2H2OS- 1 73.9832 1.02
75.0088 C2H3O3- 1 75.0088 1.1
78.035 C5H4N- 1 78.0349 0.48
79.019 C5H3O- 1 79.0189 0.53
80.0506 C5H6N- 1 80.0506 0.34
81.022 C4H3NO- 1 81.022 -0.28
81.0346 C5H5O- 1 81.0346 -0.35
82.0298 C4H4NO- 1 82.0298 -0.21
82.9962 C4H3S- 1 82.9961 1.27
83.0139 C4H3O2- 1 83.0139 0.09
83.0503 C5H7O- 1 83.0502 0.14
84.0091 C3H2NO2- 1 84.0091 0.1
84.0216 C4H4O2- 1 84.0217 -0.33
84.0454 C4H6NO- 1 84.0455 -0.56
85.0295 C4H5O2- 1 85.0295 -0.15
85.0407 C3H5N2O- 1 85.0407 -0.31
86.0247 C3H4NO2- 1 86.0248 -0.02
86.991 C3H3OS- 1 86.991 -0.57
87.0087 C3H3O3- 1 87.0088 -0.43
88.9703 C2HO2S- 1 88.9703 0.41
89.0033 C6HO- 1 89.0033 -0.09
90.0349 C6H4N- 1 90.0349 0.3
92.0503 C6H6N- 1 92.0506 -2.42
93.0346 C6H5O- 1 93.0346 0.23
94.0298 C5H4NO- 1 94.0298 -0.18
95.0138 C5H3O2- 1 95.0139 -0.14
95.0503 C6H7O- 1 95.0502 0.44
96.0089 C4H2NO2- 1 96.0091 -1.58
96.0455 C5H6NO- 1 96.0455 0.03
97.0294 C5H5O2- 1 97.0295 -0.55
98.0247 C4H4NO2- 1 98.0248 -0.53
98.0611 C5H8NO- 1 98.0611 -0.08
98.0973 C6H12N- 1 98.0975 -2.17
98.9909 C4H3OS- 1 98.991 -1.1
99.0086 C4H3O3- 1 99.0088 -1.39
99.0452 C5H7O2- 1 99.0452 0.78
99.9987 C4H4OS- 1 99.9988 -0.94
100.0406 C4H6NO2- 1 100.0404 2.48
101.9781 C3H2O2S- 1 101.9781 -0.19
103.9937 C3H4O2S- 1 103.9937 -0.95
104.0144 C6H2NO- 1 104.0142 1.76
105.022 C6H3NO- 1 105.022 -0.31
106.0298 C6H4NO- 1 106.0298 -0.45
107.0139 C6H3O2- 1 107.0139 0.53
107.0376 C6H5NO- 1 107.0377 -0.21
107.0502 C7H7O- 1 107.0502 -0.64
108.0217 C6H4O2- 1 108.0217 0.11
108.0456 C6H6NO- 1 108.0455 0.76
109.0169 C5H3NO2- 1 109.0169 -0.34
109.0294 C6H5O2- 1 109.0295 -0.58
109.0658 C7H9O- 1 109.0659 -0.35
110.007 C5H4NS- 1 110.007 0.33
110.0248 C5H4NO2- 1 110.0248 0.44
110.0611 C6H8NO- 1 110.0611 0.02
110.991 C5H3OS- 1 110.991 0.19
111.0086 C5H3O3- 1 111.0088 -1.24
111.0325 C5H5NO2- 1 111.0326 -0.78
111.0451 C6H7O2- 1 111.0452 -0.48
112.0405 C5H6NO2- 1 112.0404 0.61
113.0245 C5H5O3- 1 113.0244 0.29
114.9859 C4H3O2S- 1 114.9859 -0.03
118.03 C7H4NO- 1 118.0298 1.55
119.0374 C7H5NO- 1 119.0377 -2.37
120.0456 C7H6NO- 1 120.0455 0.69
122.0248 C6H4NO2- 1 122.0248 0.15
123.009 C6H3O3- 1 123.0088 2.13
123.0326 C6H5NO2- 1 123.0326 0.51
123.0817 C8H11O- 1 123.0815 1.72
124.0403 C6H6NO2- 1 124.0404 -0.5
125.0241 C6H5O3- 1 125.0244 -2.62
125.072 C6H9N2O- 1 125.072 -0.29
125.097 C8H13O- 1 125.0972 -1.35
126.0561 C6H8NO2- 1 126.0561 0.06
126.0926 C7H12NO- 1 126.0924 0.97
126.9859 C5H3O2S- 1 126.9859 0.05
133.0169 C7H3NO2- 1 133.0169 -0.58
134.0248 C7H4NO2- 1 134.0248 0.73
135.0323 C7H5NO2- 1 135.0326 -2.05
136.0408 C7H6NO2- 1 136.0404 2.78
137.0972 C9H13O- 1 137.0972 -0.06
138.0019 C6H4NOS- 1 138.0019 -0.06
138.0195 C6H4NO3- 1 138.0197 -1.5
139.0095 C6H5NOS- 1 139.0097 -1.68
139.1129 C9H15O- 1 139.1128 0.37
139.9938 C6H4O2S- 1 139.9937 0.08
145.0403 C8H5N2O- 1 145.0407 -2.73
147.0325 C8H5NO2- 1 147.0326 -0.59
149.0355 C7H5N2O2- 1 149.0357 -1.08
150.0196 C7H4NO3- 1 150.0197 -0.78
152.108 C9H14NO- 1 152.1081 -0.58
165.9965 C7H4NO2S- 1 165.9968 -2.07
166.1237 C10H16NO- 1 166.1237 -0.05
168.1394 C10H18NO- 1 168.1394 -0.22
169.1346 C9H17N2O- 1 169.1346 -0.1
170.1188 C9H16NO2- 1 170.1187 0.57
182.1549 C11H20NO- 1 182.155 -0.59
186.0554 C11H8NO2- 1 186.0561 -3.4
193.1349 C11H17N2O- 1 193.1346 1.36
195.1502 C11H19N2O- 1 195.1503 -0.24
197.1293 C10H17N2O2- 1 197.1296 -1.22
209.1656 C12H21N2O- 1 209.1659 -1.71
221.1655 C13H21N2O- 1 221.1659 -1.75
223.1454 C12H19N2O2- 1 223.1452 0.8
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
50.0036 3332.7 3
51.0239 2899.5 3
52.0192 3434.9 3
53.0033 7807.7 9
55.0189 137564.9 160
57.0346 241914.1 281
58.0061 18412.6 21
58.0298 31075.4 36
59.0138 284853.3 331
60.9754 15215.1 17
63.024 2548.3 2
63.9624 2748.6 3
64.0193 1545.1 1
65.0032 6750.2 7
65.0397 32560 37
65.9985 18669.3 21
66.0349 46749.9 54
67.019 43921.7 51
68.0142 45303.9 52
68.0505 3770.7 4
68.9982 160161.5 186
69.0346 464632 540
70.0299 96237.6 111
71.0139 858648.1 999
71.9677 3395 3
72.9754 9699.8 11
72.9932 30186.8 35
73.0296 52769.5 61
73.9833 52555.7 61
75.0088 11684.9 13
78.035 23191.9 26
79.019 22760.5 26
80.0506 80950.9 94
81.022 235427.6 273
81.0346 266850.8 310
82.0298 105126.8 122
82.9962 14805.8 17
83.0139 34454.5 40
83.0503 86019.8 100
84.0091 17633.6 20
84.0216 57250.6 66
84.0454 31947.7 37
85.0295 428270.5 498
85.0407 25198.7 29
86.0247 1849.2 2
86.991 7239.6 8
87.0087 118305.2 137
88.9703 21606.5 25
89.0033 13802 16
90.0349 19602.7 22
92.0503 2745.8 3
93.0346 11710.8 13
94.0298 205992 239
95.0138 36969.3 43
95.0503 3837.9 4
96.0089 1683.9 1
96.0455 32643.7 37
97.0294 171947.1 200
98.0247 34494.3 40
98.0611 4153.1 4
98.0973 1885.4 2
98.9909 9341.9 10
99.0086 3766.1 4
99.0452 15702.6 18
99.9987 14846.7 17
100.0406 1778.8 2
101.9781 50723 59
103.9937 2731.1 3
104.0144 2224.4 2
105.022 126207.2 146
106.0298 28733.5 33
107.0139 2284.9 2
107.0376 26428.5 30
107.0502 2249.7 2
108.0217 193217 224
108.0456 27823.6 32
109.0169 113534.5 132
109.0294 31942.8 37
109.0658 35697.3 41
110.007 2737.9 3
110.0248 20562.1 23
110.0611 13112.6 15
110.991 8931 10
111.0086 2335.7 2
111.0325 2798.7 3
111.0451 8645 10
112.0405 2658.2 3
113.0245 2317.2 2
114.9859 2961.9 3
118.03 6279.6 7
119.0374 1902.9 2
120.0456 8111.9 9
122.0248 135782.9 157
123.009 2944.2 3
123.0326 25841.6 30
123.0817 2363.7 2
124.0403 58462.1 68
125.0241 3658.4 4
125.072 2696.5 3
125.097 8699.8 10
126.0561 7650.9 8
126.0926 18865.9 21
126.9859 17540.8 20
133.0169 3562.6 4
134.0248 11962.9 13
135.0323 1609.6 1
136.0408 1972.3 2
137.0972 3094.9 3
138.0019 61213.9 71
138.0195 6153.6 7
139.0095 3006.7 3
139.1129 2335.8 2
139.9938 1843.8 2
145.0403 2137.3 2
147.0325 7102.5 8
149.0355 1595.9 1
150.0196 1986.9 2
152.108 3112.4 3
165.9965 7103.3 8
166.1237 2290.8 2
168.1394 10555.9 12
169.1346 86068.8 100
170.1188 24507.8 28
182.1549 2183.5 2
186.0554 1936.6 2
193.1349 16530.9 19
195.1502 21231.8 24
197.1293 7253.6 8
209.1656 10588 12
221.1655 2018.9 2
223.1454 2657.5 3
//
