ACCESSION: MSBNK-IPB_Halle-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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$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
//