ACCESSION: MSBNK-RIKEN_NPDepo-CB000278
RECORD_TITLE: Lincomycin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe, Glycosides, Pyrrolidines
CH$NAME: Lincomycin
CH$COMPOUND_CLASS: Carbohydrates
CH$FORMULA: C18H34N2O6S
CH$EXACT_MASS: 406.5455
CH$SMILES: CCC[C@H]1C[C@H](C(O)=NC(C(C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1
CH$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)/t9?,10-,11+,12?,13-,14+,15+,16+,18+/m0/s1
CH$LINK: CAS
154-21-2
CH$LINK: CHEMSPIDER
2272112
CH$LINK: INCHIKEY
OJMMVQQUTAEWLP-GOCNHCMZSA-N
AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0300900000-3c01f373c37ff495b2ad
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
100.5000 140533.0000 30
100.6000 182696.8906 39
100.7000 186800.6563 40
100.8000 146205.8125 31
100.9000 172960.6250 37
101.0000 229004.8594 50
101.1000 275473.6563 60
101.2000 338759.8438 74
101.3000 346927.0000 76
101.4000 294865.9063 65
125.5000 801879.0000 178
125.6000 1572135.2500 351
125.7000 1875007.6250 419
125.8000 2097414.2500 468
125.9000 1810232.7500 404
126.0000 1930729.8750 431
126.1000 1994780.3750 445
126.2000 1914998.8750 428
126.3000 1965008.0000 439
126.4000 1455701.5000 325
126.5000 1259486.3750 281
126.6000 456440.6250 101
126.7000 258254.0625 56
126.8000 238459.5625 52
126.9000 217136.2031 47
127.0000 251132.8594 55
127.1000 233470.7188 51
127.2000 230131.3438 50
127.3000 210055.2188 46
127.4000 159764.2969 34
127.5000 135624.6094 29
358.5000 200801.7031 43
358.6000 323712.7813 71
358.7000 380682.3438 84
358.8000 442359.1875 98
358.9000 410092.4688 90
359.0000 428599.5625 95
359.1000 462032.9688 102
359.2000 436686.3438 96
359.3000 413753.6563 91
359.4000 398545.6875 88
359.5000 480137.7188 106
359.6000 116554.3125 25
388.7000 132204.8281 28
388.8000 176863.1875 38
388.9000 133693.4375 28
389.0000 114824.2969 24
389.1000 124882.4844 26
389.2000 126733.1719 27
389.3000 106496.1016 22
389.4000 98570.2500 21
406.3000 222607.8594 48
406.4000 1288936.7500 287
406.5000 3099813.0000 693
406.6000 4023919.2500 900
406.7000 4437914.0000 993
406.8000 4339022.0000 971
406.9000 4392009.0000 983
407.0000 4462858.5000 999
407.1000 4297864.0000 962
407.2000 4148198.7500 928
407.3000 3647220.2500 816
407.4000 3392265.0000 759
407.5000 2490367.5000 557
407.6000 1586820.1250 354
407.7000 1442022.3750 322
407.8000 1425728.2500 318
407.9000 1368919.6250 305
408.0000 1456546.5000 325
408.1000 1474409.8750 329
408.2000 1454695.8750 324
408.3000 1354596.7500 302
408.4000 1195355.6250 266
408.5000 712481.8750 158
408.6000 610210.2500 135
408.7000 669191.5625 148
408.8000 634470.6875 141
408.9000 625337.6875 139
409.0000 612221.8125 136
409.1000 679933.6250 151
409.2000 599468.0625 133
409.3000 621958.1875 138
409.4000 464326.2188 103
409.5000 225424.1563 49
409.6000 153045.4219 33
409.7000 126290.6328 27
409.8000 128382.7266 27
409.9000 103800.5156 22
410.0000 139285.8281 30
410.1000 131923.2188 28
410.2000 129106.9141 27
//
