MassBank Record: PB005801



 Erythromycin; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005801
RECORD_TITLE: Erythromycin; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.19, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2341
COMMENT: CONFIDENCE: confident structure

CH$NAME: Erythromycin CH$NAME: (2R,3R,4S,5R,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6-oxacyclotetradecane-1,7-dione CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C37H67NO13 CH$EXACT_MASS: 733.46124 CH$SMILES: CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N CH$LINK: PUBCHEM CID:12560
AC$INSTRUMENT: micrOTOF-Q AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0000020900-78ac24c4a3447cf2cb78 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 158.116 150.150 14 159.119 10.010 0 316.208 90.090 8 317.211 10.010 0 383.238 10.010 0 522.338 220.220 21 523.341 50.050 4 540.348 170.170 16 541.352 40.040 3 558.359 550.551 54 559.362 140.140 13 560.363 20.020 1 576.370 2212.212 220 577.373 580.581 57 578.375 80.080 7 698.440 70.070 6 699.444 20.020 1 716.451 320.320 31 717.454 110.110 10 718.456 20.020 1 734.463 10000.000 999 735.465 3703.704 369 736.468 630.631 62 737.470 30.030 2 //