ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000154
RECORD_TITLE: ENNIATIN-C; 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$NAME: ENNIATIN-C
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₆H₆₃N₃O₉
CH$EXACT_MASS: 681.45643
CH$SMILES: CN(C(=O)1)C([H])(CC(C)C)C(=O)OC(C(N(C)C([H])(CC(C)C)C(=O)OC(C(N(C)C([H])(CC(C)C)C(=O)OC1(C(C)C)[H])=O)(C(C)C)[H])=O)(C(C)C)[H]
CH$IUPAC: InChI=1S/C36H63N3O9/c1-19(2)16-25-34(43)46-29(23(9)10)32(41)38(14)27(18-21(5)6)36(45)48-30(24(11)12)33(42)39(15)26(17-20(3)4)35(44)47-28(22(7)8)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t25-,26-,27-,28+,29+,30+/m0/s1
CH$LINK: INCHIKEY WICJNWLMJRLFKQ-NHODMIADSA-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$SPLASH: splash10-001i-0000009000-1e7c3e3e3873a6a6cefe
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  637 41.06 411
  638 28.49 285
  639 17.92 179
  652 20.38 204
  680 13.63 136
  681 99.99 999
  682 77.61 776
  683 27.37 274
  762 26.43 264
//