MassBank Record: JP000146



 SAFRAMYCIN-A; FD-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //