ACCESSION: MSBNK-RIKEN_NPDepo-NGA01645
RECORD_TITLE: Erythromycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe

CH$NAME: Erythromycin
CH$COMPOUND_CLASS: Polyketides
CH$FORMULA: C₃₇H₆₇NO₁₃
CH$EXACT_MASS: 733.9454
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$LINK: CAS 114-07-8
CH$LINK: CHEMSPIDER 12041
CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N
CH$LINK: PUBCHEM CID:12560

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0000000900-a789486e109191dd99ad
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  575.7 2.41 2
  575.8 3.41 3
  575.9 4.72 4
  576.0 6.44 6
  576.1 8.45 8
  576.2 10.15 10
  576.3 10.67 10
  576.4 9.44 9
  576.5 6.7 6
  576.6 3.52 3
  733.3 1.23 1
  733.4 2.64 2
  733.5 5.33 5
  733.6 9.7 9
  733.7 16.38 16
  733.8 26.41 26
  733.9 40.59 40
  734.0 58.08 58
  734.1 76.06 75
  734.2 91.05 90
  734.3 100.0 99
  734.4 99.88 99
  734.5 88.0 87
  734.6 65.2 65
  734.7 37.98 37
  734.8 15.28 15
  734.9 2.35 2
//