ACCESSION: MSBNK-Eawag-EQ368754
RECORD_TITLE: Lincomycin; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-01b9-9710000000-a74972a97b63716730ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -0.51
57.0346 C3H5O- 1 57.0346 -0.32
58.006 C2H2O2- 1 58.006 0.21
58.0298 C2H4NO- 1 58.0298 -0.47
59.0138 C2H3O2- 1 59.0139 -0.05
65.0397 C5H5- 1 65.0397 0.71
65.9986 C3NO- 1 65.9985 0.8
66.0349 C4H4N- 1 66.0349 0.41
67.019 C4H3O- 1 67.0189 0.32
68.0143 C3H2NO- 1 68.0142 1.36
68.9982 C3HO2- 1 68.9982 0.54
69.0346 C4H5O- 1 69.0346 0.46
70.0299 C3H4NO- 1 70.0298 0.61
71.0139 C3H3O2- 1 71.0139 0.8
72.9932 C2HO3- 1 72.9931 0.86
73.0296 C3H5O2- 1 73.0295 0.92
73.9832 C2H2OS- 1 73.9832 0.89
75.0089 C2H3O3- 1 75.0088 1.5
78.0349 C5H4N- 1 78.0349 -0.16
79.019 C5H3O- 1 79.0189 0.4
80.0506 C5H6N- 1 80.0506 0.09
81.022 C4H3NO- 1 81.022 -0.28
81.0346 C5H5O- 1 81.0346 -0.35
82.0298 C4H4NO- 1 82.0298 -0.21
83.0138 C4H3O2- 1 83.0139 -0.16
83.0503 C5H7O- 1 83.0502 0.14
84.0091 C3H2NO2- 1 84.0091 -0.5
84.0216 C4H4O2- 1 84.0217 -0.45
84.0455 C4H6NO- 1 84.0455 -0.44
85.0295 C4H5O2- 1 85.0295 -0.27
85.0407 C3H5N2O- 1 85.0407 -0.66
86.0248 C3H4NO2- 1 86.0248 0.33
87.0087 C3H3O3- 1 87.0088 -0.89
88.9703 C2HO2S- 1 88.9703 0.07
89.0033 C6HO- 1 89.0033 -0.2
89.0066 C3H5OS- 1 89.0067 -0.67
89.0244 C3H5O3- 1 89.0244 -0.09
90.0348 C6H4N- 1 90.0349 -1.81
93.0345 C6H5O- 1 93.0346 -0.63
94.0298 C5H4NO- 1 94.0298 -0.29
95.0138 C5H3O2- 1 95.0139 -0.24
95.0501 C6H7O- 1 95.0502 -1.14
96.0092 C4H2NO2- 1 96.0091 0.61
96.0217 C5H4O2- 1 96.0217 0.02
96.0455 C5H6NO- 1 96.0455 -0.29
97.0294 C5H5O2- 1 97.0295 -0.55
98.0247 C4H4NO2- 1 98.0248 -0.53
98.061 C5H8NO- 1 98.0611 -1.1
98.0975 C6H12N- 1 98.0975 -0.03
99.0087 C4H3O3- 1 99.0088 -0.68
99.0451 C5H7O2- 1 99.0452 -0.23
99.9989 C4H4OS- 1 99.9988 0.46
100.0404 C4H6NO2- 1 100.0404 0.28
101.0242 C4H5O3- 1 101.0244 -1.66
101.978 C3H2O2S- 1 101.9781 -0.58
105.022 C6H3NO- 1 105.022 -0.4
106.0298 C6H4NO- 1 106.0298 -0.63
107.0139 C6H3O2- 1 107.0139 0.35
107.0376 C6H5NO- 1 107.0377 -0.21
107.0502 C7H7O- 1 107.0502 -0.55
108.0217 C6H4O2- 1 108.0217 0.02
108.0455 C6H6NO- 1 108.0455 -0.35
109.0169 C5H3NO2- 1 109.0169 -0.25
109.0294 C6H5O2- 1 109.0295 -0.58
109.0658 C7H9O- 1 109.0659 -0.54
110.0247 C5H4NO2- 1 110.0248 -0.47
110.061 C6H8NO- 1 110.0611 -0.98
111.0326 C5H5NO2- 1 111.0326 -0.15
111.0452 C6H7O2- 1 111.0452 0.06
112.0165 C5H4O3- 1 112.0166 -0.47
112.0404 C5H6NO2- 1 112.0404 0.16
113.0245 C5H5O3- 1 113.0244 0.38
114.9859 C4H3O2S- 1 114.9859 -0.03
115.0401 C5H7O3- 1 115.0401 0.11
117.0016 C4H5O2S- 1 117.0016 0.39
120.0455 C7H6NO- 1 120.0455 -0.31
122.0248 C6H4NO2- 1 122.0248 0.07
123.0087 C6H3O3- 1 123.0088 -0.22
123.0325 C6H5NO2- 1 123.0326 -0.38
123.0452 C7H7O2- 1 123.0452 0.54
124.0403 C6H6NO2- 1 124.0404 -0.5
125.0244 C6H5O3- 1 125.0244 -0.22
125.072 C6H9N2O- 1 125.072 -0.69
125.0971 C8H13O- 1 125.0972 -1.03
126.0559 C6H8NO2- 1 126.0561 -0.81
126.0924 C7H12NO- 1 126.0924 -0.3
126.9859 C5H3O2S- 1 126.9859 0.13
127.0401 C6H7O3- 1 127.0401 0.1
133.017 C7H3NO2- 2 133.0169 0.7
134.0248 C7H4NO2- 1 134.0248 0.06
135.0329 C7H5NO2- 1 135.0326 2.76
136.0405 C7H6NO2- 1 136.0404 0.94
137.0483 C7H7NO2- 1 137.0482 0.39
137.0971 C9H13O- 1 137.0972 -0.72
138.0019 C6H4NOS- 1 138.0019 -0.21
138.0195 C6H4NO3- 1 138.0197 -1.13
138.0923 C8H12NO- 1 138.0924 -0.85
139.0096 C6H5NOS- 1 139.0097 -0.82
139.1128 C9H15O- 1 139.1128 -0.13
139.9938 C6H4O2S- 1 139.9937 0.15
147.0327 C8H5NO2- 2 147.0326 0.56
150.0197 C7H4NO3- 1 150.0197 0.36
151.0274 C7H5NO3- 1 151.0275 -0.81
151.04 C8H7O3- 2 151.0401 -0.45
152.0353 C7H6NO3- 1 152.0353 0.09
152.108 C9H14NO- 1 152.1081 -0.31
153.0432 C7H7NO3- 1 153.0431 0.64
153.1036 C8H13N2O- 1 153.1033 1.85
160.0404 C9H6NO2- 2 160.0404 -0.26
165.9968 C7H4NO2S- 1 165.9968 -0.02
166.1239 C10H16NO- 1 166.1237 1.04
168.1394 C10H18NO- 1 168.1394 0.01
169.1347 C9H17N2O- 1 169.1346 0.2
170.1187 C9H16NO2- 1 170.1187 -0.01
182.1549 C11H20NO- 1 182.155 -0.81
184.1342 C10H18NO2- 1 184.1343 -0.77
186.0558 C11H8NO2- 1 186.0561 -1.46
191.1555 C12H19N2- 1 191.1554 0.51
193.1345 C11H17N2O- 1 193.1346 -0.76
195.1502 C11H19N2O- 1 195.1503 -0.44
196.1342 C11H18NO2- 1 196.1343 -0.42
197.1295 C10H17N2O2- 1 197.1296 -0.31
207.1504 C12H19N2O- 1 207.1503 0.55
209.1296 C11H17N2O2- 1 209.1296 0.09
209.1659 C12H21N2O- 1 209.1659 -0.18
210.1373 C11H18N2O2- 1 210.1374 -0.41
211.1452 C11H19N2O2- 1 211.1452 0.04
212.1293 C11H18NO3- 1 212.1292 0.58
217.1347 C13H17N2O- 2 217.1346 0.43
219.1502 C13H19N2O- 1 219.1503 -0.53
221.166 C13H21N2O- 1 221.1659 0.06
223.1453 C12H19N2O2- 1 223.1452 0.31
223.1814 C13H23N2O- 1 223.1816 -0.7
225.1608 C12H21N2O2- 1 225.1609 -0.14
231.1501 C14H19N2O- 2 231.1503 -0.72
233.1659 C14H21N2O- 1 233.1659 -0.29
235.1453 C13H19N2O2- 1 235.1452 0.59
237.161 C13H21N2O2- 1 237.1609 0.46
239.1764 C13H23N2O2- 1 239.1765 -0.22
249.1607 C14H21N2O2- 1 249.1609 -0.57
253.1559 C13H21N2O3- 1 253.1558 0.45
259.1449 C15H19N2O2- 2 259.1452 -0.97
261.1608 C15H21N2O2- 2 261.1609 -0.01
263.176 C15H23N2O2- 1 263.1765 -2.06
277.1556 C15H21N2O3- 2 277.1558 -0.46
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
55.0189 106713 24
57.0346 261318.3 59
58.006 16825.8 3
58.0298 61303.2 13
59.0138 469743.3 106
65.0397 40248.1 9
65.9986 10699.4 2
66.0349 38050.6 8
67.019 37178.4 8
68.0143 26514 5
68.9982 180283.3 40
69.0346 533014.4 120
70.0299 147183.9 33
71.0139 2833959.2 640
72.9932 71392.3 16
73.0296 172641.9 38
73.9832 42976.2 9
75.0089 24827.5 5
78.0349 12703.8 2
79.019 42354.2 9
80.0506 199365 45
81.022 336730.1 76
81.0346 934160.8 211
82.0298 141341.1 31
83.0138 106423.8 24
83.0503 436312.1 98
84.0091 22952 5
84.0216 82609 18
84.0455 67962.5 15
85.0295 2226670.5 502
85.0407 112819.6 25
86.0248 4979.8 1
87.0087 281593.5 63
88.9703 26137.9 5
89.0033 14001.1 3
89.0066 19659 4
89.0244 17928.2 4
90.0348 18192.8 4
93.0345 26096.3 5
94.0298 161052.9 36
95.0138 117430.7 26
95.0501 27180.5 6
96.0092 5158.3 1
96.0217 25857.6 5
96.0455 71495.3 16
97.0294 738196.9 166
98.0247 49016.1 11
98.061 18335.4 4
98.0975 14607.7 3
99.0087 22616 5
99.0451 302419.6 68
99.9989 30286 6
100.0404 34558.8 7
101.0242 17515.1 3
101.978 169414.8 38
105.022 343362.1 77
106.0298 52896.7 11
107.0139 16610.9 3
107.0376 44833.6 10
107.0502 17108.3 3
108.0217 269341.3 60
108.0455 49642.9 11
109.0169 318592 71
109.0294 352408.6 79
109.0658 48939.9 11
110.0247 63863.9 14
110.061 46319.3 10
111.0326 9989.7 2
111.0452 145560.5 32
112.0165 10930.2 2
112.0404 34993.3 7
113.0245 35479.1 8
114.9859 14193.4 3
115.0401 87383.9 19
117.0016 34989.2 7
120.0455 10338.3 2
122.0248 94690.6 21
123.0087 4961 1
123.0325 50331.1 11
123.0452 18344.5 4
124.0403 365348.8 82
125.0244 48811.8 11
125.072 26495.3 5
125.0971 20688.4 4
126.0559 59194.6 13
126.0924 126588.5 28
126.9859 69553.1 15
127.0401 80507 18
133.017 35035.3 7
134.0248 60234.5 13
135.0329 15191.2 3
136.0405 4495.1 1
137.0483 5104.3 1
137.0971 9983.3 2
138.0019 93461.4 21
138.0195 20892.5 4
138.0923 13021.1 2
139.0096 15717.6 3
139.1128 5099.9 1
139.9938 11376.9 2
147.0327 20588.5 4
150.0197 17245.3 3
151.0274 38948.5 8
151.04 10471.3 2
152.0353 5364.1 1
152.108 21213.7 4
153.0432 5102.1 1
153.1036 5451.5 1
160.0404 8847.1 1
165.9968 96238.9 21
166.1239 27958.8 6
168.1394 84077.5 18
169.1347 4422828 999
170.1187 723243.2 163
182.1549 84890.1 19
184.1342 12707.2 2
186.0558 5292.1 1
191.1555 15229.3 3
193.1345 64997.8 14
195.1502 312624.3 70
196.1342 9234.2 2
197.1295 220312.3 49
207.1504 39274.6 8
209.1296 39408.3 8
209.1659 644623.9 145
210.1373 11497.7 2
211.1452 95637.8 21
212.1293 4855.8 1
217.1347 5050 1
219.1502 19006.6 4
221.166 36806.3 8
223.1453 229894 51
223.1814 21559.1 4
225.1608 123479.4 27
231.1501 10632.3 2
233.1659 46286.9 10
235.1453 68163.5 15
237.161 112259.1 25
239.1764 21268.7 4
249.1607 34643.9 7
253.1559 67467.4 15
259.1449 108912.9 24
261.1608 10132.9 2
263.176 11118.4 2
277.1556 13197.5 2
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