ACCESSION: MSBNK-RIKEN_NPDepo-NGA02716
RECORD_TITLE: Avermectin B1a; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe

CH$NAME: Avermectin B1a
CH$COMPOUND_CLASS: Polyketides
CH$FORMULA: C₄₈H₇₂O₁₄
CH$EXACT_MASS: 873.1006
CH$SMILES: CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
CH$LINK: CAS 65195-55-3
CH$LINK: CHEMSPIDER 10286553
CH$LINK: INCHIKEY RRZXIRBKKLTSOM-VDYLCOMISA-N
CH$LINK: PUBCHEM CID:6858006

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+Na]+

PK$SPLASH: splash10-0002-0000000090-465c6661319465cf603a
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  894.1 2.92 2
  894.2 4.53 4
  894.3 6.75 6
  894.4 9.22 9
  894.5 11.88 11
  894.6 15.72 15
  894.7 23.19 23
  894.8 36.92 36
  894.9 56.76 56
  895.0 78.08 78
  895.1 93.79 93
  895.2 98.21 98
  895.3 89.57 89
  895.4 70.36 70
  895.5 46.36 46
  895.6 24.42 24
  895.7 9.93 9
  895.8 2.68 2
//