ACCESSION: MSBNK-RIKEN_NPDepo-CB000277
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-/m1/s1
CH$LINK: CAS 154-21-2
CH$LINK: CHEMSPIDER 2272112
CH$LINK: INCHIKEY OJMMVQQUTAEWLP-NOWPCOIGSA-N
CH$LINK: PUBCHEM CID:9911258

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$SPLASH: splash10-0a4i-0300900000-88c943576a629b73965a
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  100.4000 131921.6094 51
  100.5000 218481.8125 86
  100.6000 220279.1875 87
  100.7000 210251.5156 83
  100.8000 194169.1563 76
  125.5000 337726.7813 134
  125.6000 708138.5000 282
  125.7000 889441.9375 354
  125.8000 920802.3750 367
  125.9000 957318.4375 382
  126.0000 1001686.5000 399
  126.1000 987638.1250 394
  126.2000 994638.7500 397
  126.3000 825727.9375 329
  126.4000 663391.9375 264
  126.5000 540741.3125 215
  126.6000 209210.9063 82
  126.7000 81830.1641 31
  126.8000 80884.1484 31
  126.9000 82918.0938 32
  127.0000 69484.7031 26
  127.1000 76390.5859 29
  127.2000 66457.4609 25
  127.3000 59409.6602 22
  127.4000 57612.2305 22
  220.9000 73032.2031 28
  221.9000 74120.1641 28
  238.7000 75964.9141 29
  358.5000 84053.2969 32
  358.6000 123312.8750 48
  358.7000 143368.3594 56
  358.8000 163234.6406 64
  358.9000 147057.8125 57
  359.0000 199798.0469 78
  359.1000 273870.9063 108
  359.2000 374290.3125 148
  359.3000 130928.2891 51
  359.4000 76627.1094 29
  359.5000 77762.3203 30
  359.6000 128610.5469 50
  393.3000 95121.6719 37
  406.3000 80553.0547 31
  406.4000 334841.5313 133
  406.5000 1291639.6250 515
  406.6000 1741090.8750 695
  406.7000 1864119.7500 745
  406.8000 2255343.5000 901
  406.9000 2207948.0000 882
  407.0000 2276581.7500 910
  407.1000 2363141.7500 944
  407.2000 2498705.7500 999
  407.3000 2365554.2500 945
  407.4000 1750881.8750 699
  407.5000 958311.8125 382
  407.6000 637045.5000 253
  407.7000 605259.5625 241
  407.8000 559425.0625 222
  407.9000 524517.1250 208
  408.0000 535585.5625 213
  408.1000 563351.0625 224
  408.2000 603793.2500 240
  408.3000 520165.5625 207
  408.4000 511746.0000 203
  408.5000 280634.9063 111
  408.6000 206751.2813 81
  408.7000 256700.7656 101
  408.8000 241517.2656 95
  408.9000 247950.1719 98
  409.0000 247950.1719 98
  409.1000 272735.6875 108
  409.2000 233759.9531 92
  409.3000 202967.2188 80
  409.4000 192182.6719 75
  409.5000 83012.6953 32
  409.6000 60781.3750 23
  409.7000 78235.3203 30
  409.9000 56855.4141 21
  410.3000 56666.2148 21
//