ACCESSION: MSBNK-IPB_Halle-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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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
//