ACCESSION: MSBNK-RIKEN_NPDepo-NGA02549
RECORD_TITLE: Emamectin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0a4i-0900000030-713c1fb005843fef44b3
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  157.1 1.58 1
  157.2 3.19 3
  157.3 6.32 6
  157.4 11.57 11
  157.5 19.68 19
  157.6 31.91 31
  157.7 49.0 48
  157.8 69.13 69
  157.9 87.46 87
  158.0 98.74 98
  158.1 100.0 99
  158.2 90.38 90
  158.3 70.42 70
  158.4 43.78 43
  158.5 18.37 18
  158.6 2.34 2
  301.7 2.99 2
  301.8 4.18 4
  301.9 5.49 5
  302.0 6.33 6
  302.1 6.04 6
  302.2 4.56 4
  302.3 2.62 2
  885.4 1.72 1
  885.5 2.83 2
  885.6 4.18 4
  885.7 5.89 5
  885.8 8.64 8
  885.9 13.08 13
  886.0 18.93 18
  886.1 24.98 24
  886.2 30.17 30
  886.3 34.0 33
  886.4 35.7 35
  886.5 33.53 33
  886.6 26.25 26
  886.7 15.45 15
  886.8 5.43 5
  886.9 0.07 0
//