MassBank Record: JP000148

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SAFRAMYCIN-B; FD-B; MS

Mass Spectrum
Chemical Structure
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ACCESSION: 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
//