MassBank Record: JEL00018



 Yessotoxin; MALDI-TOFTOF; MS2; CE: 20kV; [M-Na]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JEL00018
RECORD_TITLE: Yessotoxin; MALDI-TOFTOF; MS2; CE: 20kV; [M-Na]-
DATE: 2016.01.19 (2012.06.18)
AUTHORS: , JEOL Ltd.
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (c) 2012 JEOL Ltd.

CH$NAME: Yessotoxin CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C55H80Na2O21S2 CH$EXACT_MASS: 1186.44289 CH$SMILES: C(OS(O[Na])(=O)=O)(C(CCOS(=O)(=O)O[Na])%11C)CC(O%10)([H])C([H])(O%11)CC(C9([H])%10)(OC(C1)(C(C9)([H])OC(C8)(C1(OC(C2)([H])C(C8)(C)OC(C7)(C2([H])OC(C3)(C([H])(C(C)C7)OC([H])(C(O)4)C3(OC([H])(C5)C4(C)OC(C6)(C5(OC([H])(C(C)(O)C=CC(=C)CC=C)C6=C)[H])[H])[H])[H])C)[H])[H])[H])[H] CH$IUPAC: InChI=1S/C55H82O21S2.2Na/c1-10-11-28(2)12-15-51(5,57)50-30(4)20-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23-40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60;;/h10,12,15,29,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63);;/q;2*+1/p-2/b15-12+;;/t29-,31+,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42-,43+,44-,45+,46+,47-,48-,49-,50+,51-,52-,53+,54-,55+;;/m1../s1 CH$LINK: INCHIKEY IXGGPYVKJRGWSZ-SZIXLWBVSA-L
AC$INSTRUMENT: JMS-S3000 AC$INSTRUMENT_TYPE: MALDI-TOFTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
MS$FOCUSED_ION: PRECURSOR_M/Z 1163.45367
PK$SPLASH: splash10-0aor-6123242149-231a41a4d3573b908110 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 79.99238 792855 168 95.97606 319930 68 96.98732 1084569 230 119.02135 339560 72 167.16464 158890 34 179.07972 128639 27 199.98041 442619 94 215.96602 134943 29 270.00287 423468 90 283.04243 703982 150 298.06599 337231 72 326.02827 201000 43 339.0604 876941 186 381.00026 213388 45 395.0589 1095435 233 436.98109 261881 56 451.01061 1007552 214 493.10297 333608 71 507.09624 554089 118 537.06591 336090 71 570.33937 162428 35 577.14518 800808 170 591.1821 1071250 228 605.2044 238776 51 633.17492 545068 116 661.31459 872651 185 675.14064 131920 28 703.38389 151580 32 731.29441 143079 30 733.36511 160052 34 759.28386 243806 52 773.23927 202752 43 787.3959 116573 25 789.33297 143549 30 801.29218 427270 91 813.43926 137957 29 815.45588 2568447 546 887.29034 277365 59 901.40473 1154188 245 915.22733 118003 25 955.37591 468919 100 957.43947 4702836 999 1026.59351 2180399 463 //