MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000144
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-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
//