ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000624
RECORD_TITLE: TRIHEXOSYLCERAMIDE; 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$NAME: TRIHEXOSYLCERAMIDE
CH$NAME: 1-O-(4-O-(4-O-(ALPHA-GALACTOSYL)-BETA-GALACTOSYL)-GLUCOSYL)-N-TETRACOSANYL-4-SHINGENINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆₀H₁₁₃NO₁₈
CH$EXACT_MASS: 1135.79577
CH$SMILES: C(C1(OC(C3([H])O)(C(CO)(OC(C3([H])O)([H])OC([H])(C2([H])O)C(CO)(OC(OCC(C([H])(O)C(=C([H])CCCCCCCCCCCCC)[H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[H])(C([H])(O)2)[H])[H])[H])[H])[H])([H])(O)C(C([H])(O)C([H])(O1)CO)([H])O
CH$IUPAC: InChI=1S/C60H113NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)51(69)56(46(40-63)76-58)79-60-55(73)52(70)57(47(41-64)77-60)78-59-53(71)50(68)49(67)45(39-62)75-59/h35,37,43-47,49-60,62-65,67-73H,3-34,36,38-42H2,1-2H3,(H,61,66)/b37-35+/t43-,44+,45?,46?,47?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?/m0/s1
CH$LINK: INCHIKEY MRVRZXMLIKCXOT-BRFIPFQISA-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$SPLASH: splash10-0a4i-0900012050-4ebdfa886b7f96646d41
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  365 3.6 36
  527 7.4 74
  591 16.2 162
  592 0.23 2
  632 1.5 15
  649 1.5 15
  650 7 70
  651 0.41 4
  652 2.3 23
  671 1.5 15
  672 25 250
  673 0.61 6
  674 1.5 15
  700 4.1 41
  760 1.5 15
  809 0.49 5
  810 4.9 49
  811 13.7 137
  812 19.9 199
  813 0.98 10
  814 1.1 11
  833 1.6 16
  834 42.1 421
  835 2.23 22
  836 6 60
  920 1.6 16
  921 5.1 51
  956 0.41 4
  973 1.6 16
  974 5.1 51
  1118 5.1 51
  1119 0.41 4
  1135 4.1 41
  1136 4.7 47
  1137 4.1 41
  1156 0.46 5
  1158 99.99 999
  1159 25.5 255
  1160 9.9 99
  1174 1.5 15
//