MassBank Record: PB005802



 Erythromycin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005802
RECORD_TITLE: Erythromycin; LC-ESI-QTOF; MS2; CE:15 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 15 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-0000090400-0c8362975e5b8d5441bb PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 116.105 10.020 0 127.074 10.020 0 158.117 1352.705 134 159.119 90.180 8 176.126 10.020 0 284.183 10.020 0 316.209 581.162 57 317.211 90.180 8 325.198 20.040 1 342.224 10.020 0 347.218 10.020 0 365.229 50.100 4 383.239 80.160 7 384.242 10.020 0 401.250 10.020 0 408.270 20.040 1 464.298 10.020 0 482.307 30.060 2 500.317 40.080 3 501.318 10.020 0 522.337 1012.024 100 523.341 280.561 27 524.344 40.080 3 540.348 781.563 77 541.351 210.421 20 542.356 30.060 2 558.359 2234.469 222 559.362 621.242 61 560.365 90.180 8 574.353 10.020 0 575.921 10.020 0 576.370 10000.000 999 576.920 10.020 0 577.373 2725.451 271 578.375 370.741 36 579.379 10.020 0 698.441 210.421 20 699.445 80.160 7 700.448 10.020 0 702.436 20.040 1 716.451 581.162 57 717.455 220.441 21 718.456 40.080 3 734.462 5731.463 572 735.465 2104.209 209 736.468 380.762 37 737.471 20.040 1 //