ACCESSION: MSBNK-IPB_Halle-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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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
//