ACCESSION: MSBNK-Osaka_MCHRI-MCH00001
RECORD_TITLE: Disialoganglioside GD1a; MALDI-TOF; MS; Pos
DATE: 2016.01.19 (Created 2009.11.24, modified 2011.05.11)
AUTHORS: Wada Y, Osaka Medical Center for Maternal and Child Health
LICENSE: CC BY-SA
COMMENT: [Chemical] The ceramide part has 38 carbons and 1 double bond (38:1), but its structure cannot be decided. The displaying structure is GD1a d18:1-20:0.
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] MCH00001.jpg

CH$NAME: Disialoganglioside GD1a
CH$COMPOUND_CLASS: Natural Product, Glycolipid; Ceramide; Ganglioside
CH$FORMULA: C₈₆H₁₅₂N₄O₃₉
CH$EXACT_MASS: 1865.00337
CH$SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)C([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)C([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
CH$IUPAC: InChI=1S/C86H152N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(105)90-50(51(100)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)46-118-80-69(111)68(110)72(58(44-95)121-80)123-82-71(113)78(129-86(84(116)117)39-53(102)62(88-48(4)98)76(127-86)65(107)55(104)41-92)73(59(45-96)122-82)124-79-63(89-49(5)99)74(66(108)56(42-93)119-79)125-81-70(112)77(67(109)57(43-94)120-81)128-85(83(114)115)38-52(101)61(87-47(3)97)75(126-85)64(106)54(103)40-91/h34,36,50-59,61-82,91-96,100-104,106-113H,6-33,35,37-46H2,1-5H3,(H,87,97)(H,88,98)(H,89,99)(H,90,105)(H,114,115)(H,116,117)/b36-34+/t50-,51+,52-,53-,54+,55+,56+,57+,58+,59+,61+,62+,63+,64?,65?,66-,67-,68+,69+,70+,71+,72+,73-,74+,75+,76+,77-,78+,79-,80+,81-,82-,85-,86-/m0/s1
CH$LINK: INCHIKEY UPMLUBZFFWELOX-IOFMCULOSA-N
CH$LINK: PUBCHEM CID:137628549
SP$SCIENTIFIC_NAME: Bos taurus
SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Laurasiatheria; Cetartiodactyla; Ruminantia; Pecora; Bovidae; Bovinae; Bos
SP$LINK: NCBI-TAXONOMY 9913
SP$SAMPLE: brain

AC$INSTRUMENT: Voyager DE-PRO, Applied Biosystems
AC$INSTRUMENT_TYPE: MALDI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: LASER UV 337 nm nitrogen lazer, 20 Hz, 10 nsec
AC$MASS_SPECTROMETRY: MATRIX DHB
AC$MASS_SPECTROMETRY: SAMPLE_DRIPPING 500 pmol

PK$SPLASH: splash10-03dr-0000010098-a1f70871442a6d6662d3
PK$ANNOTATION: m/z ion
  1278.12 [LH-2NeuAc+Na]+
  1306.21 [M-2NeuAc+Na]+
  1597.12 [M-NeuAc+Na]+
  1860.16 [LH+Na]+
  1876.14 [LH+K]+
  1882.18 [LH-H+2Na]+
  1888.20 [M+Na]+
  1898.15 [LH-H+K+Na]+
  1904.19 [M+K]+
  1910.21 [M-H+2Na]+
  1920.18 [LH-2H+K+2Na]+
  1926.20 [M-H+K+Na]+
  1932.22 [M-2H+3Na]+
  1948.24 [M-2H+K+2Na]+
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  1278.12 205 156
  1279.11 177 135
  1279.18 186 142
  1306.21 242 184
  1309.13 168 128
  1366.03 162 123
  1375.23 291 222
  1527.60 181 138
  1569.08 187 142
  1591.14 198 151
  1595.21 177 135
  1597.12 261 199
  1598.11 228 174
  1599.07 185 141
  1620.30 272 207
  1620.80 266 203
  1621.18 367 280
  1843.21 198 151
  1860.16 905 690
  1861.17 822 626
  1862.18 531 405
  1863.19 284 216
  1864.22 219 167
  1866.26 183 139
  1867.23 162 123
  1871.18 168 128
  1876.14 297 226
  1877.14 280 213
  1878.13 192 146
  1879.19 165 126
  1882.18 497 379
  1883.18 545 415
  1884.18 349 266
  1885.20 242 184
  1886.19 181 138
  1888.20 1311 999
  1889.21 1127 859
  1890.21 844 643
  1891.22 413 315
  1892.24 240 183
  1893.23 185 141
  1894.24 175 133
  1895.21 146 111
  1897.14 165 126
  1898.15 320 244
  1899.16 260 198
  1900.17 218 166
  1902.16 191 146
  1903.20 188 143
  1904.19 574 437
  1905.20 509 388
  1906.20 383 292
  1907.23 222 169
  1908.19 186 142
  1910.21 795 606
  1911.21 674 514
  1912.21 478 364
  1913.22 264 201
  1914.21 194 148
  1915.20 187 142
  1920.18 284 216
  1921.21 215 164
  1922.19 179 136
  1926.20 368 280
  1927.19 363 277
  1928.20 254 194
  1929.21 207 158
  1930.20 187 142
  1931.32 170 130
  1932.22 532 405
  1933.23 495 377
  1934.23 352 268
  1935.22 261 199
  1943.20 194 148
  1948.24 274 209
  1949.22 255 194
  1950.22 226 172
  1960.26 151 115
  1965.23 185 141
  1971.32 168 128
  2064.29 176 134
  2091.32 180 137
  2092.30 206 157
  2136.33 162 123
//