MassBank Record: PB005803



 Erythromycin; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005803
RECORD_TITLE: Erythromycin; LC-ESI-QTOF; MS2; CE:20 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 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-0200090000-b4daabb8616be713f34c PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 116.106 30.030 2 127.074 30.030 2 158.117 3983.984 397 159.119 280.280 27 160.122 10.010 0 176.127 20.020 1 233.151 30.030 2 284.182 30.030 2 289.176 10.010 0 307.187 20.020 1 316.209 550.551 54 317.212 80.080 7 325.198 80.080 7 326.201 10.010 0 342.224 50.050 4 343.225 10.010 0 347.219 30.030 2 365.229 120.120 11 366.233 20.020 1 383.239 130.130 12 384.243 20.020 1 401.250 10.010 0 408.271 100.100 9 409.273 20.020 1 444.292 10.010 0 464.296 60.060 5 465.300 10.010 0 482.307 60.060 5 483.310 10.010 0 500.318 80.080 7 501.321 20.020 1 522.338 1341.341 133 523.341 370.370 36 524.344 50.050 4 540.349 1021.021 101 541.352 280.280 27 542.356 40.040 3 558.360 2092.092 208 559.362 620.621 61 560.365 90.090 8 574.354 10.010 0 576.370 10000.000 999 576.928 10.010 0 577.374 2792.793 278 578.376 390.390 38 579.379 20.020 1 698.441 110.110 10 699.445 40.040 3 716.452 190.190 18 717.456 70.070 6 718.460 10.010 0 734.463 1011.011 100 735.466 370.370 36 736.468 70.070 6 //