ACCESSION: MSBNK-IPB_Halle-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: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](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$LINK: PUBCHEM CID:12560
CH$LINK: COMPTOX DTXSID4022991

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
//