ACCESSION: MSBNK-Eawag-EQ368753
RECORD_TITLE: Lincomycin; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-01b9-7930000000-3f3e5c273428b62c2c4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -0.88
57.0346 C3H5O- 1 57.0346 -0.5
58.006 C2H2O2- 1 58.006 -1.17
58.0298 C2H4NO- 1 58.0298 -0.47
59.0138 C2H3O2- 1 59.0139 -0.22
65.0397 C5H5- 1 65.0397 0.56
66.0349 C4H4N- 1 66.0349 -0.5
67.0189 C4H3O- 1 67.0189 -0.72
68.0142 C3H2NO- 1 68.0142 0.19
68.9982 C3HO2- 1 68.9982 0.68
69.0346 C4H5O- 1 69.0346 0.46
70.0299 C3H4NO- 1 70.0298 0.75
71.0139 C3H3O2- 1 71.0139 0.52
72.9932 C2HO3- 1 72.9931 0.99
73.0296 C3H5O2- 1 73.0295 0.92
73.9832 C2H2OS- 1 73.9832 0.48
75.0088 C2H3O3- 1 75.0088 0.97
79.019 C5H3O- 1 79.0189 0.15
80.0506 C5H6N- 1 80.0506 -0.03
81.022 C4H3NO- 1 81.022 -0.28
81.0345 C5H5O- 1 81.0346 -0.47
82.0298 C4H4NO- 1 82.0298 -0.46
83.0138 C4H3O2- 1 83.0139 -0.28
83.0502 C5H7O- 1 83.0502 -0.1
84.0216 C4H4O2- 1 84.0217 -0.57
84.0455 C4H6NO- 1 84.0455 -0.33
85.0295 C4H5O2- 1 85.0295 -0.51
86.0247 C3H4NO2- 1 86.0248 -0.72
87.0087 C3H3O3- 1 87.0088 -1.01
88.9703 C2HO2S- 1 88.9703 -0.16
89.0067 C3H5OS- 1 89.0067 0.01
89.0244 C3H5O3- 1 89.0244 -0.42
93.0345 C6H5O- 1 93.0346 -1.06
94.0298 C5H4NO- 1 94.0298 -0.93
95.0138 C5H3O2- 1 95.0139 -0.35
95.0502 C6H7O- 1 95.0502 -0.61
96.0217 C5H4O2- 1 96.0217 0.02
96.0454 C5H6NO- 1 96.0455 -0.49
97.0294 C5H5O2- 1 97.0295 -0.65
98.0247 C4H4NO2- 1 98.0248 -0.63
98.0612 C5H8NO- 1 98.0611 0.23
99.0451 C5H7O2- 1 99.0452 -0.43
99.9988 C4H4OS- 1 99.9988 -0.14
100.0404 C4H6NO2- 1 100.0404 -0.22
101.0244 C4H5O3- 1 101.0244 -0.47
101.978 C3H2O2S- 1 101.9781 -0.77
105.0219 C6H3NO- 1 105.022 -0.78
106.0298 C6H4NO- 1 106.0298 -0.26
107.0139 C6H3O2- 1 107.0139 0.07
107.0377 C6H5NO- 1 107.0377 -0.02
107.0502 C7H7O- 1 107.0502 -0.83
108.0217 C6H4O2- 1 108.0217 -0.17
108.0455 C6H6NO- 1 108.0455 -0.16
109.0169 C5H3NO2- 1 109.0169 -0.25
109.0294 C6H5O2- 1 109.0295 -0.49
110.0247 C5H4NO2- 1 110.0248 -0.38
110.0611 C6H8NO- 1 110.0611 -0.25
111.0087 C5H3O3- 1 111.0088 -0.88
111.0451 C6H7O2- 1 111.0452 -0.21
112.0166 C5H4O3- 1 112.0166 0.33
112.0405 C5H6NO2- 1 112.0404 1.14
113.0244 C5H5O3- 1 113.0244 0.11
115.04 C5H7O3- 1 115.0401 -0.15
117.0016 C4H5O2S- 1 117.0016 0.14
120.0455 C7H6NO- 1 120.0455 -0.23
122.0247 C6H4NO2- 1 122.0248 -0.18
123.0325 C6H5NO2- 1 123.0326 -0.79
123.0451 C7H7O2- 1 123.0452 -0.43
124.0403 C6H6NO2- 1 124.0404 -0.66
125.0243 C6H5O3- 1 125.0244 -0.54
126.056 C6H8NO2- 1 126.0561 -0.02
126.0924 C7H12NO- 1 126.0924 0.02
126.9859 C5H3O2S- 1 126.9859 -0.35
127.04 C6H7O3- 1 127.0401 -0.22
129.0558 C6H9O3- 1 129.0557 0.95
133.0167 C7H3NO2- 1 133.0169 -1.71
134.0246 C7H4NO2- 1 134.0248 -0.98
135.0325 C7H5NO2- 1 135.0326 -0.35
137.0066 C7H5OS- 1 137.0067 -0.58
138.0018 C6H4NOS- 1 138.0019 -0.42
138.0196 C6H4NO3- 1 138.0197 -0.41
139.0096 C6H5NOS- 1 139.0097 -0.89
139.9937 C6H4O2S- 1 139.9937 -0.14
147.0326 C8H5NO2- 2 147.0326 0.36
150.0198 C7H4NO3- 1 150.0197 0.62
151.0274 C7H5NO3- 1 151.0275 -0.41
151.0402 C8H7O3- 1 151.0401 0.94
152.1084 C9H14NO- 1 152.1081 1.79
153.0431 C7H7NO3- 1 153.0431 -0.53
154.0331 C7H8NOS- 1 154.0332 -0.7
165.9968 C7H4NO2S- 1 165.9968 -0.38
166.124 C10H16NO- 1 166.1237 1.34
168.1395 C10H18NO- 1 168.1394 0.85
169.1346 C9H17N2O- 1 169.1346 -0.22
170.1186 C9H16NO2- 1 170.1187 -0.13
182.1548 C11H20NO- 1 182.155 -1.09
184.1343 C10H18NO2- 1 184.1343 0.2
191.1554 C12H19N2- 1 191.1554 0.2
193.1347 C11H17N2O- 1 193.1346 0.28
195.1501 C11H19N2O- 1 195.1503 -0.7
197.1295 C10H17N2O2- 1 197.1296 -0.46
207.1502 C12H19N2O- 1 207.1503 -0.37
209.1294 C11H17N2O2- 1 209.1296 -0.63
209.1659 C12H21N2O- 1 209.1659 -0.18
211.1452 C11H19N2O2- 1 211.1452 -0.2
212.1293 C11H18NO3- 1 212.1292 0.16
217.1339 C13H17N2O- 1 217.1346 -3.53
219.1504 C13H19N2O- 1 219.1503 0.52
221.1656 C13H21N2O- 1 221.1659 -1.34
223.1452 C12H19N2O2- 1 223.1452 -0.19
223.1815 C13H23N2O- 1 223.1816 -0.57
224.1531 C12H20N2O2- 1 224.153 0.19
225.1246 C11H17N2O3- 1 225.1245 0.51
225.1608 C12H21N2O2- 1 225.1609 -0.27
231.15 C14H19N2O- 2 231.1503 -1.37
233.1659 C14H21N2O- 1 233.1659 -0.03
235.1451 C13H19N2O2- 1 235.1452 -0.35
237.1608 C13H21N2O2- 1 237.1609 -0.13
239.1402 C12H19N2O3- 1 239.1401 0.27
239.1765 C13H23N2O2- 1 239.1765 0.04
241.1558 C12H21N2O3- 1 241.1558 0.1
247.1452 C14H19N2O2- 2 247.1452 0.08
249.1608 C14H21N2O2- 1 249.1609 -0.37
251.1764 C14H23N2O2- 1 251.1765 -0.25
253.1557 C13H21N2O3- 1 253.1558 -0.1
259.1451 C15H19N2O2- 2 259.1452 -0.47
260.1533 C15H20N2O2- 2 260.153 1.13
261.1608 C15H21N2O2- 2 261.1609 -0.01
263.1764 C15H23N2O2- 1 263.1765 -0.54
265.1558 C14H21N2O3- 1 265.1558 -0.02
267.1712 C14H23N2O3- 1 267.1714 -0.92
277.1556 C15H21N2O3- 2 277.1558 -0.67
279.1711 C15H23N2O3- 1 279.1714 -1.1
292.1251 C15H20N2O2S- 1 292.1251 0.15
310.1357 C15H22N2O3S- 1 310.1357 0.12
325.1591 C16H25N2O3S- 1 325.1591 -0.11
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
55.0189 75463.7 8
57.0346 137611.5 14
58.006 14203.2 1
58.0298 24206.4 2
59.0138 612211.4 65
65.0397 33231.3 3
66.0349 18675.5 1
67.0189 26588.1 2
68.0142 15845.8 1
68.9982 186815.5 19
69.0346 323685.2 34
70.0299 41871.2 4
71.0139 4241264 450
72.9932 67627.7 7
73.0296 166113.6 17
73.9832 21538.2 2
75.0088 31540.9 3
79.019 40092.6 4
80.0506 202977.7 21
81.022 128983.5 13
81.0345 1101678.4 117
82.0298 64045.3 6
83.0138 174446 18
83.0502 941977.7 100
84.0216 47227.6 5
84.0455 36922.9 3
85.0295 2840998.5 301
86.0247 12056.2 1
87.0087 319065.4 33
88.9703 24089.4 2
89.0067 40130.7 4
89.0244 147131.5 15
93.0345 31511.7 3
94.0298 72741 7
95.0138 163370.1 17
95.0502 37356.5 3
96.0217 44117.6 4
96.0454 51399 5
97.0294 913460.4 97
98.0247 28237.5 2
98.0612 9554 1
99.0451 862155.7 91
99.9988 19935.2 2
100.0404 36557.6 3
101.0244 56276.1 5
101.978 127450.3 13
105.0219 143210.6 15
106.0298 39266.8 4
107.0139 22304.8 2
107.0377 50334.5 5
107.0502 29594.9 3
108.0217 198618.9 21
108.0455 59933.6 6
109.0169 269485.1 28
109.0294 951596 101
110.0247 86014.6 9
110.0611 17629.8 1
111.0087 23756.1 2
111.0451 326341.9 34
112.0166 15845.5 1
112.0405 26803.7 2
113.0244 142874.3 15
115.04 439609.2 46
117.0016 165590.2 17
120.0455 10349.6 1
122.0247 42893.4 4
123.0325 39900 4
123.0451 37990.6 4
124.0403 545117.2 57
125.0243 145348 15
126.056 76709.4 8
126.0924 52212.7 5
126.9859 91894.3 9
127.04 889867.9 94
129.0558 28682.5 3
133.0167 23068.1 2
134.0246 49514.8 5
135.0325 11709.6 1
137.0066 14668.4 1
138.0018 50433.2 5
138.0196 29491.9 3
139.0096 15294.8 1
139.9937 15305.2 1
147.0326 12268.5 1
150.0198 13233.1 1
151.0274 91973.9 9
151.0402 31855.4 3
152.1084 9872.6 1
153.0431 31211.3 3
154.0331 11125.4 1
165.9968 110095.5 11
166.124 18843 2
168.1395 42593.5 4
169.1346 9406346 999
170.1186 1809748.2 192
182.1548 53528.1 5
184.1343 24290.6 2
191.1554 12910.2 1
193.1347 24875.4 2
195.1501 230820.8 24
197.1295 274906 29
207.1502 107912.3 11
209.1294 55239.1 5
209.1659 979306.8 104
211.1452 227953.2 24
212.1293 41309.9 4
217.1339 18762.7 1
219.1504 14369.1 1
221.1656 23557.3 2
223.1452 469870.7 49
223.1815 48511.2 5
224.1531 15947.8 1
225.1246 42911.9 4
225.1608 397206.4 42
231.15 43974.7 4
233.1659 248310.8 26
235.1451 337534.5 35
237.1608 662606.6 70
239.1402 11212.4 1
239.1765 137791.2 14
241.1558 17077.9 1
247.1452 13752.7 1
249.1608 151001.3 16
251.1764 28978.3 3
253.1557 715148.4 75
259.1451 688438.4 73
260.1533 12462.9 1
261.1608 40065.1 4
263.1764 71570.7 7
265.1558 87450.9 9
267.1712 12327.7 1
277.1556 375254.1 39
279.1711 22193.4 2
292.1251 87534.7 9
310.1357 62409.1 6
325.1591 42771.6 4
//
