ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000148
RECORD_TITLE: SAFRAMYCIN-B; 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$NAME: SAFRAMYCIN-B
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₈H₃₁N₃O₈
CH$EXACT_MASS: 537.21111
CH$SMILES: CC1=C(C(=O)C2=C(C1=O)C[C@@H]3CN4[C@H]([C@H]2N3C)CC5=C([C@@H]4CNC(=O)C(=O)C)C(=O)C(=C(C5=O)C)OC)OC
CH$IUPAC: InChI=1S/C28H31N3O8/c1-11-22(33)15-7-14-10-31-17(21(30(14)4)20(15)25(36)27(11)39-6)8-16-19(18(31)9-29-28(37)13(3)32)24(35)26(38-5)12(2)23(16)34/h14,17-18,21H,7-10H2,1-6H3,(H,29,37)/t14-,17+,18+,21-/m1/s1
CH$LINK: INCHIKEY KOHPLTGVBZMVDW-BBTHKVSRSA-N
CH$LINK: COMPTOX DTXSID40984577

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$SPLASH: splash10-000i-0010090000-db4676543662702ffc60
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  18 1.27 13
  58 9.7 97
  61 2.22 22
  202 1.98 20
  203 3.91 39
  217 3.31 33
  218 5.9 59
  219 2.28 23
  236 2.66 27
  268 9.18 92
  319 1.6 16
  331 2.46 25
  357 1.84 18
  376 1.23 12
  428 1.7 17
  436 1.22 12
  438 2.28 23
  439 1.54 15
  452 2.45 25
  475 1.2 12
  495 2.45 25
  521 3.89 39
  524 1.2 12
  527 1.46 15
  531 1.35 14
  533 1.35 14
  534 1.23 12
  536 1.42 14
  537 99.99 999
  538 65.35 654
  539 20.88 209
  540 2.48 25
  541 1.75 18
  551 2.68 27
  553 8.82 88
  554 3.57 36
  559 1.52 15
  567 2.22 22
  568 2.97 30
  569 2.58 26
//