ACCESSION: MSBNK-Eawag-EQ368752
RECORD_TITLE: Lincomycin; LC-ESI-QFT; MS2; CE: 30; 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 30 (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: splash10-01di-5940000000-3d9cb773de9a9b2e8288
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0188 C3H3O- 1 55.0189 -1.97
57.0345 C3H5O- 1 57.0346 -0.85
58.006 C2H2O2- 1 58.006 -0.83
59.0138 C2H3O2- 1 59.0139 -0.39
67.0189 C4H3O- 1 67.0189 -0.72
68.9982 C3HO2- 1 68.9982 0.54
69.0346 C4H5O- 1 69.0346 -0.12
71.0139 C3H3O2- 1 71.0139 0.38
72.9932 C2HO3- 1 72.9931 0.72
73.0296 C3H5O2- 1 73.0295 0.78
75.0088 C2H3O3- 1 75.0088 -0.23
79.0189 C5H3O- 1 79.0189 -0.36
80.0506 C5H6N- 1 80.0506 -0.16
81.0345 C5H5O- 1 81.0346 -0.72
83.0138 C4H3O2- 1 83.0139 -0.4
83.0502 C5H7O- 1 83.0502 -0.22
85.0295 C4H5O2- 1 85.0295 -0.51
87.0087 C3H3O3- 1 87.0088 -1.12
89.0244 C3H5O3- 1 89.0244 -0.42
94.0298 C5H4NO- 1 94.0298 -0.5
95.0138 C5H3O2- 1 95.0139 -0.66
95.0502 C6H7O- 1 95.0502 -0.93
96.0216 C5H4O2- 1 96.0217 -0.6
97.0294 C5H5O2- 1 97.0295 -0.86
99.0451 C5H7O2- 1 99.0452 -0.54
100.0403 C4H6NO2- 1 100.0404 -0.82
101.0243 C4H5O3- 1 101.0244 -1.07
101.978 C3H2O2S- 1 101.9781 -0.77
107.0139 C6H3O2- 1 107.0139 0.25
107.0375 C6H5NO- 1 107.0377 -1.05
107.0502 C7H7O- 1 107.0502 -0.64
108.0216 C6H4O2- 1 108.0217 -0.63
108.0454 C6H6NO- 1 108.0455 -0.81
109.017 C5H3NO2- 1 109.0169 0.4
109.0294 C6H5O2- 1 109.0295 -0.58
110.0248 C5H4NO2- 1 110.0248 0.53
111.0086 C5H3O3- 1 111.0088 -1.42
111.0451 C6H7O2- 1 111.0452 -0.21
113.0244 C5H5O3- 1 113.0244 -0.16
115.0401 C5H7O3- 1 115.0401 -0.07
117.0015 C4H5O2S- 1 117.0016 -0.2
123.0452 C7H7O2- 1 123.0452 0.46
124.0403 C6H6NO2- 1 124.0404 -0.74
125.0243 C6H5O3- 1 125.0244 -0.54
126.056 C6H8NO2- 1 126.0561 -0.41
127.04 C6H7O3- 1 127.0401 -0.69
129.0556 C6H9O3- 1 129.0557 -0.6
134.0247 C7H4NO2- 1 134.0248 -0.09
137.0067 C7H5OS- 1 137.0067 -0.07
139.0401 C7H7O3- 1 139.0401 0.52
143.0347 C6H7O4- 1 143.035 -2.11
151.0274 C7H5NO3- 1 151.0275 -0.54
151.04 C8H7O3- 2 151.0401 -0.65
153.0431 C7H7NO3- 1 153.0431 -0.4
154.0334 C7H8NOS- 1 154.0332 1.5
169.1346 C9H17N2O- 1 169.1346 -0.1
170.1186 C9H16NO2- 1 170.1187 -0.13
195.1501 C11H19N2O- 1 195.1503 -0.96
197.1294 C10H17N2O2- 1 197.1296 -0.67
207.1501 C12H19N2O- 1 207.1503 -0.95
209.1295 C11H17N2O2- 1 209.1296 -0.01
209.1659 C12H21N2O- 1 209.1659 -0.32
211.1452 C11H19N2O2- 1 211.1452 -0.2
212.129 C11H18NO3- 1 212.1292 -0.93
223.1452 C12H19N2O2- 1 223.1452 -0.19
223.1814 C13H23N2O- 1 223.1816 -0.75
225.1245 C11H17N2O3- 1 225.1245 0.24
225.1608 C12H21N2O2- 1 225.1609 -0.41
233.1658 C14H21N2O- 1 233.1659 -0.46
235.1452 C13H19N2O2- 1 235.1452 -0.13
237.1608 C13H21N2O2- 1 237.1609 -0.17
239.1404 C12H19N2O3- 1 239.1401 1.35
239.1765 C13H23N2O2- 1 239.1765 0.04
241.1557 C12H21N2O3- 1 241.1558 -0.27
249.1608 C14H21N2O2- 1 249.1609 -0.37
251.1765 C14H23N2O2- 1 251.1765 -0.05
253.1557 C13H21N2O3- 1 253.1558 -0.1
259.145 C15H19N2O2- 2 259.1452 -0.7
260.1529 C15H20N2O2- 2 260.153 -0.64
261.1606 C15H21N2O2- 2 261.1609 -1.04
263.176 C15H23N2O2- 1 263.1765 -1.72
264.1478 C14H20N2O3- 2 264.1479 -0.69
265.1556 C14H21N2O3- 1 265.1558 -0.48
267.1713 C14H23N2O3- 1 267.1714 -0.58
273.161 C16H21N2O2- 2 273.1609 0.36
277.1556 C15H21N2O3- 2 277.1558 -0.67
279.1712 C15H23N2O3- 1 279.1714 -0.77
281.1871 C15H25N2O3- 1 281.1871 0.23
292.125 C15H20N2O2S- 1 292.1251 -0.37
295.1661 C15H23N2O4- 1 295.1663 -0.88
297.1817 C15H25N2O4- 1 297.182 -0.98
307.1485 C16H23N2O2S- 1 307.1486 -0.3
310.1358 C15H22N2O3S- 1 310.1357 0.41
321.1821 C17H25N2O4- 1 321.182 0.31
325.159 C16H25N2O3S- 1 325.1591 -0.3
339.1922 C17H27N2O5- 1 339.1925 -0.9
343.1696 C16H27N2O4S- 1 343.1697 -0.38
357.2027 C17H29N2O6- 1 357.2031 -1.23
361.1805 C16H29N2O5S- 1 361.1803 0.62
405.2064 C18H33N2O6S- 1 405.2065 -0.27
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
55.0188 33065.4 4
57.0345 56754.6 7
58.006 11508.6 1
59.0138 812353.9 111
67.0189 26202 3
68.9982 104786.8 14
69.0346 116874.2 16
71.0139 5405122.5 743
72.9932 84833.4 11
73.0296 82860.3 11
75.0088 38487.5 5
79.0189 17772.1 2
80.0506 83518.4 11
81.0345 711505.8 97
83.0138 135992.1 18
83.0502 1268680 174
85.0295 1867992.6 256
87.0087 296488.3 40
89.0244 988500.9 135
94.0298 12188 1
95.0138 157341.2 21
95.0502 26929.2 3
96.0216 46418 6
97.0294 728372.8 100
99.0451 1174545.6 161
100.0403 12565.5 1
101.0243 80055.7 11
101.978 59802 8
107.0139 19441.2 2
107.0375 10188 1
107.0502 50971.3 7
108.0216 81482.4 11
108.0454 14424.6 1
109.017 85969.6 11
109.0294 1687460.6 232
110.0248 33083.4 4
111.0086 35175.4 4
111.0451 614892.8 84
113.0244 260505.3 35
115.0401 1275467 175
117.0015 468999.1 64
123.0452 54076.5 7
124.0403 250316.9 34
125.0243 288946 39
126.056 26702.6 3
127.04 5886567.5 809
129.0556 137884.2 18
134.0247 12704.3 1
137.0067 18058.9 2
139.0401 16715.4 2
143.0347 13235.3 1
151.0274 46655.6 6
151.04 181017.8 24
153.0431 52089.8 7
154.0334 11004.2 1
169.1346 7265575.5 999
170.1186 2221127.8 305
195.1501 48669.4 6
197.1294 158543.2 21
207.1501 64211.6 8
209.1295 23405.3 3
209.1659 308488.5 42
211.1452 175057.7 24
212.129 28899.3 3
223.1452 512455 70
223.1814 57709.3 7
225.1245 122363.5 16
225.1608 450478.3 61
233.1658 201786.8 27
235.1452 387753.7 53
237.1608 878101.5 120
239.1404 26221.2 3
239.1765 170505.6 23
241.1557 779047 107
249.1608 140496 19
251.1765 53104.1 7
253.1557 1761257.9 242
259.145 1043414.7 143
260.1529 16160.3 2
261.1606 130698.9 17
263.176 76216.6 10
264.1478 20478.7 2
265.1556 341811.2 46
267.1713 654930.1 90
273.161 17534.8 2
277.1556 2124209.2 292
279.1712 116011.4 15
281.1871 59965 8
292.125 143010.4 19
295.1661 89862.7 12
297.1817 316299.9 43
307.1485 235202 32
310.1358 99782.1 13
321.1821 16142.8 2
325.159 1138068.4 156
339.1922 20766.2 2
343.1696 115932.8 15
357.2027 23993.5 3
361.1805 13352.1 1
405.2064 2196549.8 302
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