ACCESSION: MSBNK-JEOL_Ltd-JEL00018
RECORD_TITLE: Yessotoxin; MALDI-TOFTOF; MS2; CE: 20kV; [M-Na]-
DATE: 2016.01.19 (Created 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$FORMULA: C₅₅H₈₂O₂₁S₂
CH$EXACT_MASS: 1142.479
CH$SMILES: C[C@@H]1CC[C@]2([C@@H](C[C@H]3[C@](O2)(CC[C@H]4[C@H](O3)C[C@H]5[C@H](O4)C[C@H]6[C@H](O5)C[C@H]7[C@H](O6)C[C@@H]([C@@](O7)(C)CCOS(=O)(=O)O)OS(=O)(=O)O)C)O[C@@H]8[C@@H]1O[C@@H]9[C@@H](C8)O[C@H]1C[C@@H]2[C@H](CC(=C)[C@H](O2)[C@@](C)(/C=C/C(=C)CC=C)O)O[C@@]1([C@@H]9O)C)C
CH$IUPAC: InChI=1S/C55H82O21S2/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)/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 HCYDZFJGUKMTQB-ROYDEHQTSA-N

AC$INSTRUMENT: JMS-S3000
AC$INSTRUMENT_TYPE: MALDI-TOFTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H+Na]-
MS$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
//