MassBank Record: JP000625



 ASIALOGM2; FD-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP000625
RECORD_TITLE: ASIALOGM2; FD-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KUSHI Y, DEPT. OF BIOCHEMISTRY, FAC. OF MEDICINE, TOKYO MEDICAL AND DENTAL UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: ASIALOGM2 CH$NAME: 1-O-(4-O-(4-O-(BETA-N-ACETYLGALACTOSAMINYL)-BETA-GALACTOSYL)GLUCOSYL)-N-OCTODECYL-4-SPHINGENINE CH$COMPOUND_CLASS: N/A CH$FORMULA: C56H104N2O18 CH$EXACT_MASS: 1092.72841 CH$SMILES: O(C([H])3OCC(C([H])(O)C(=C(CCCCCCCCCCCCC)[H])[H])([H])NC(=O)CCCCCCCCCCCCCCCCC)C(C(C([H])(O)C3([H])O)(OC([H])(C2([H])O)OC([H])(C(C([H])(O)2)([H])OC(O1)(C([H])(C(C([H])(O)C([H])1CO)([H])O)NC(C)=O)[H])CO)[H])([H])CO CH$IUPAC: InChI=1S/C56H104N2O18/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(64)58-39(40(63)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-71-55-50(69)48(67)53(42(35-60)73-55)76-56-51(70)49(68)52(43(36-61)74-56)75-54-45(57-38(3)62)47(66)46(65)41(34-59)72-54/h30,32,39-43,45-56,59-61,63,65-70H,4-29,31,33-37H2,1-3H3,(H,57,62)(H,58,64)/b32-30+/t39-,40+,41?,42?,43?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?/m0/s1
AC$INSTRUMENT: Unknown AC$INSTRUMENT_TYPE: FD-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-03di-1900000031-54166f3009aba479aa28 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 163 3.2 32 566 3.2 32 588 1.7 17 728 0.31 3 750 11.3 113 751 1.6 16 872 17.1 171 873 0.4 4 890 30.7 307 891 12.1 121 912 29.3 293 913 0.49 5 1074 4.2 42 1075 8.3 83 1093 14.8 148 1094 0.63 6 1095 4.2 42 1114 99.99 999 1115 45.8 458 1156 1.4 14 //