MassBank Record: WA000014



 Abamectin B1a; LC-ESI-QQ; MS2; CE:40 V; [M+NH4]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: Copyright 2007-2011 Nihon Waters K.K.

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
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 //