ACCESSION: MSBNK-RIKEN_NPDepo-NGA02550
RECORD_TITLE: Emamectin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe

CH$NAME: Emamectin
CH$COMPOUND_CLASS: Polyketides
CH$FORMULA: C₄₉H₇₅NO₁₃
CH$EXACT_MASS: 886.143
CH$SMILES: CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
CH$IUPAC: InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1
CH$LINK: CAS 119791-41-2
CH$LINK: CHEMSPIDER 21442048
CH$LINK: INCHIKEY CXEGAUYXQAKHKJ-COFQVFHOSA-N
CH$LINK: COMPTOX DTXSID80153164
CH$LINK: PUBCHEM CID:11136686

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$SPLASH: splash10-000i-0100000090-f9b41f471a8819f903ae
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  157.4 1.73 1
  157.5 3.22 3
  157.6 5.78 5
  157.7 9.41 9
  157.8 13.32 13
  157.9 16.32 16
  158.0 17.62 17
  158.1 17.13 17
  158.2 14.86 14
  158.3 10.87 10
  158.4 5.97 5
  158.5 1.83 1
  885.2 1.94 1
  885.3 2.81 2
  885.4 4.35 4
  885.5 7.24 7
  885.6 12.01 11
  885.7 19.16 19
  885.8 29.71 29
  885.9 44.66 44
  886.0 63.12 63
  886.1 81.3 81
  886.2 94.53 94
  886.3 100.0 99
  886.4 97.27 97
  886.5 86.82 86
  886.6 69.25 69
  886.7 46.51 46
  886.8 23.43 23
  886.9 6.25 6
  887.0 0.0 0
//