MassBank Record: PB005804



 Erythromycin; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005804
RECORD_TITLE: Erythromycin; LC-ESI-QTOF; MS2; CE:30 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 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0900020000-595b522fe60bb668626a PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 116.071 60.060 5 116.105 80.080 7 123.079 70.070 6 127.074 50.050 4 140.105 10.010 0 158.005 10.010 0 158.116 10000.000 999 159.119 820.821 81 160.121 40.040 3 176.126 60.060 5 177.127 10.010 0 233.151 430.430 42 234.154 50.050 4 245.187 10.010 0 251.161 20.020 1 263.197 10.010 0 269.172 10.010 0 272.182 50.050 4 284.182 20.020 1 286.199 30.030 2 289.176 100.100 9 290.180 10.010 0 307.187 90.090 8 308.190 10.010 0 316.209 30.030 2 325.197 80.080 7 326.199 10.010 0 342.224 170.170 16 343.226 30.030 2 347.218 50.050 4 348.220 10.010 0 360.232 10.010 0 365.228 120.120 11 366.231 20.020 1 383.238 60.060 5 384.243 10.010 0 408.269 290.290 28 409.273 70.070 6 444.291 20.020 1 464.295 120.120 11 465.299 30.030 2 482.306 40.040 3 483.310 10.010 0 500.315 30.030 2 522.337 450.450 44 523.340 130.130 12 524.342 10.010 0 540.348 300.300 29 541.350 90.090 8 542.353 10.010 0 558.358 450.450 44 559.361 140.140 13 560.363 20.020 1 574.355 10.010 0 576.368 1541.542 153 577.372 470.470 46 578.373 70.070 6 734.459 20.020 1 //