MassBank Record: MCH00001



 Disialoganglioside GD1a; MALDI-TOF; MS; Pos 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MCH00001
RECORD_TITLE: Disialoganglioside GD1a; MALDI-TOF; MS; Pos
DATE: 2016.01.19 (2009.11.24, 2011.05.11)
AUTHORS: Wada YOsaka Medical Center for Maternal and Child Health, 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$ANNOTATION: m/z ion 1948.24 [M-2H+K+2Na]+ 1932.22 [M-2H+3Na]+ 1926.20 [M-H+K+Na]+ 1920.18 [LH-2H+K+2Na]+ 1910.21 [M-H+2Na]+ 1904.19 [M+K]+ 1898.15 [LH-H+K+Na]+ 1888.20 [M+Na]+ 1882.18 [LH-H+2Na]+ 1876.14 [LH+K]+ 1860.16 [LH+Na]+ 1597.12 [M-NeuAc+Na]+ 1306.21 [M-2NeuAc+Na]+ 1278.12 [LH-2NeuAc+Na]+ PK$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 //

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