MassBank Record: JP000144

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OLIGOMYCIN-A; FD-B; MS

Mass Spectrum
Chemical Structure
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ACCESSION: JP000144
RECORD_TITLE: OLIGOMYCIN-A; FD-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: FUKUSHIMA K, INST. FOR CHEMOBIODYNAMICS, CHIBA UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: OLIGOMYCIN-A
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C45H74O11
CH$EXACT_MASS: 790.52311
CH$SMILES: C(C=1)(OC(C2C)([H])C(C)C(OC2(O3)CCC(C)C3([H])CC(C)O)(CCC([H])(CC)C=CC=CCC(C(O)C(C)(O)C(=O)C(C(O)C(C(C(C(O)C(C1)C)C)=O)C)C)C)[H])=O
CH$IUPAC: InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,35-,36-,38+,40+,41+,42+,44+,45-/m1/s1
CH$LINK: INCHIKEY MNULEGDCPYONBU-MAOZEBSWSA-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$SPLASH: splash10-03dm-0001103930-2adac3d6591df4101aeb
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  315 10.86 109
  331 5.99 60
  390 10.56 106
  396 33.18 332
  412 9.51 95
  421 6.59 66
  422 9.21 92
  431 17.82 178
  447 22.39 224
  512 14.75 148
  592 5.91 59
  610 9.66 97
  646 11.53 115
  660 35.28 353
  662 25.84 258
  674 7.19 72
  676 16.25 163
  679 7.26 73
  703 8.91 89
  735 15.95 160
  755 18.65 187
  756 11.98 120
  757 7.11 71
  763 9.43 94
  769 7.04 70
  771 5.84 58
  772 8.23 82
  773 19.02 190
  774 21.19 212
  775 23.44 234
  782 15.88 159
  783 18.57 186
  785 9.73 97
  788 13.03 130
  789 13.85 139
  790 77.75 778
  793 9.81 98
  794 11.23 112
  801 10.78 108
  804 20.29 203
  807 10.26 103
  813 19.7 197
  814 19.92 199
  816 11.31 113
  827 17 170
//