ACCESSION: MSBNK-Waters-WA000014
RECORD_TITLE: Abamectin B1a; LC-ESI-QQ; MS2; CE:40 V; [M+NH4]+
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.10.22)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Abamectin B1a
CH$NAME: Avermectin B1a
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄₈H₇₂O₁₄
CH$EXACT_MASS: 872.49221
CH$SMILES: [H]C(C(O)7)(O6)C(O)(C3(C=C7C)[H])C(C6)=CC=CC(C(OC(C4)OC(C(OC(O5)CC(C(O)C(C)5)OC)C4OC)C)C(=CCC(C2)OC(CC2OC3=O)(C=1)OC([H])(C(C1)C)C(C)CC)C)C
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 71751-41-2
CH$LINK: INCHIKEY RRZXIRBKKLTSOM-XPNPUAGNSA-N
CH$LINK: COMPTOX DTXSID9058238

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 40 V

MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_M/Z 890.7
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-052b-0903000000-01528f1f8369f4e8edd2
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  100 8 8
  105 8 8
  107 20 20
  108 12 12
  109 129 129
  110 16 16
  112 47 47
  113 325 325
  114 20 20
  118 16 16
  119 12 12
  121 24 24
  123 125 125
  127 20 20
  129 8 8
  130 8 8
  133 20 20
  134 24 24
  136 27 27
  137 24 24
  139 8 8
  142 12 12
  143 20 20
  145 999 999
  146 39 39
  147 8 8
  149 20 20
  150 90 90
  151 47 47
  153 16 16
  157 16 16
  158 8 8
  159 12 12
  161 27 27
  162 12 12
  163 27 27
  164 8 8
  165 20 20
  168 20 20
  169 114 114
  170 8 8
  171 8 8
  172 8 8
  177 8 8
  178 8 8
  179 8 8
  181 8 8
  183 20 20
  185 12 12
  187 43 43
  189 31 31
  191 8 8
  193 251 251
  194 12 12
  197 12 12
  199 43 43
  206 8 8
  215 8 8
  221 12 12
  225 12 12
  239 8 8
  243 8 8
  245 27 27
  246 12 12
  261 16 16
  263 12 12
  269 8 8
  273 8 8
  280 8 8
  287 43 43
  288 63 63
  289 16 16
  293 12 12
  295 8 8
  305 803 803
  306 59 59
  307 90 90
  308 35 35
  309 8 8
  321 8 8
  340 12 12
  549 16 16
  565 12 12
//