ACCESSION: MSBNK-Waters-WA000152
RECORD_TITLE: Milbemycin A4; 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$NAME: Milbemycin A4
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₂H₄₆O₇
CH$EXACT_MASS: 542.32435
CH$SMILES: C(C14O)([H])(O5)C(O)C(=CC1(C(OC(C2)([H])CC(CC=C(C)CC(C)C=CC=C4C5)(OC(O3)2CCC(C)C3CC)[H])=O)[H])C
CH$IUPAC: InChI=1S/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1
CH$LINK: CAS 51596-11-3
CH$LINK: INCHIKEY VOZIAWLUULBIPN-LRBNAKOISA-N
CH$LINK: COMPTOX DTXSID4052760

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 525.3
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-004i-0000090000-c0b8883a56889eb1a3de
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  127 31 31
  313 8 8
  355 8 8
  463 8 8
  471 16 16
  489 20 20
  490 12 12
  507 74 74
  508 12 12
  525 999 999
  526 121 121
//