ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000146
RECORD_TITLE: SAFRAMYCIN-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$NAME: SAFRAMYCIN-A
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₉H₃₀N₄O₈
CH$EXACT_MASS: 562.20636
CH$SMILES: O=C(C(C)=O)NCC(N52)(c(c1=O)c(CC2(C(c34)(N(C)C(C5([H])C#N)([H])Cc3c(c(c(OC)c4=O)C)=O)[H])[H])c(c(c(OC)1)C)=O)[H]
CH$IUPAC: InChI=1S/C29H30N4O8/c1-11-23(35)14-8-17-22-21-15(24(36)12(2)28(41-6)26(21)38)7-16(32(22)4)18(9-30)33(17)19(10-31-29(39)13(3)34)20(14)25(37)27(11)40-5/h16-19,22H,7-8,10H2,1-6H3,(H,31,39)/t16?,17-,18-,19-,22?/m0/s1
CH$LINK: INCHIKEY JNEGMBHBUAJRSX-KRPZRDOVSA-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$SPLASH: splash10-03di-0000090000-fa12917eca55d1c30dee
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  385 3.45 35
  447 7.05 71
  461 4.11 41
  462 2.99 30
  519 4.92 49
  520 2.09 21
  546 1.03 10
  548 5.03 50
  562 99.99 999
  563 26.36 264
  564 15.22 152
  565 4.46 45
  579 3.05 31
  581 2.2 22
  592 3.48 35
//