MassBank Record: JP000625

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ASIALOGM2; FD-B; MS

Mass Spectrum
Chemical Structure
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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$EXACT_MASS: 1092.728409999999939827830530703067779541015625
CH$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$IUPAC: InChI=1S/C56H104N2O18/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(64)58-39(40(63)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-71-55-50(69)48(67)53(42(35-60)73-55)76-56-51(70)49(68)52(43(36-61)74-56)75-54-45(57-38(3)62)47(66)46(65)41(34-59)72-54/h30,32,39-43,45-56,59-61,63,65-70H,4-29,31,33-37H2,1-3H3,(H,57,62)(H,58,64)/b32-30+/t39-,40+,41?,42?,43?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?/m0/s1
CH$LINK: INCHIKEY FOCMISOLVPZNSV-YDZBSKKZSA-N

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
//