ACCESSION: MSBNK-Waters-WA000149
RECORD_TITLE: Milbemycin A3; LC-ESI-QQ; MS2; CE:10 V; [M+H-H2O]+
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.10.22)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Milbemycin A3
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₁H₄₄O₇
CH$EXACT_MASS: 528.30870
CH$SMILES: C(C(O)43)(C5)=CC=CC(C)CC(=CCC(C2)(OC(C1)(CC2(OC(=O)C(C=C(C(O)C4(O5)[H])C)3[H])[H])OC(C)C(C1)C)[H])C
CH$IUPAC: InChI=1S/C31H44O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-28,32,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,27+,28+,30-,31+/m0/s1
CH$LINK: CAS 51596-10-2
CH$LINK: INCHIKEY ZLBGSRMUSVULIE-GSMJGMFJSA-N
CH$LINK: COMPTOX DTXSID1058391

AC$INSTRUMENT: QuattroPremier XE, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-H2O]+
MS$FOCUSED_ION: PRECURSOR_M/Z 511.3
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-03di-0000290000-4ae4323fe4a80c9fdf79
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  113 39 39
  153 8 8
  183 16 16
  341 20 20
  363 8 8
  381 12 12
  431 8 8
  449 12 12
  457 31 31
  467 8 8
  475 71 71
  476 8 8
  493 133 133
  495 8 8
  511 999 999
  513 67 67
//