ACCESSION: MSBNK-Waters-WA000012
RECORD_TITLE: Abamectin B1a; LC-ESI-QQ; MS2; CE:20 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 20 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$SPLASH: splash10-0a4i-0519030000-be2d8ba76df351f8df0d
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  108 20 20
  113 118 118
  123 12 12
  126 20 20
  129 24 24
  130 27 27
  136 12 12
  137 12 12
  144 27 27
  145 396 396
  146 24 24
  151 16 16
  152 16 16
  153 12 12
  161 35 35
  162 141 141
  163 16 16
  168 12 12
  179 8 8
  183 16 16
  189 8 8
  192 82 82
  193 411 411
  194 27 27
  198 8 8
  199 110 110
  200 8 8
  203 12 12
  204 8 8
  207 16 16
  217 12 12
  221 24 24
  225 24 24
  239 39 39
  240 8 8
  243 12 12
  245 20 20
  256 8 8
  257 31 31
  260 8 8
  261 39 39
  263 8 8
  270 8 8
  287 8 8
  289 20 20
  304 20 20
  305 999 999
  306 184 184
  307 650 650
  308 501 501
  309 16 16
  311 16 16
  338 12 12
  339 16 16
  343 8 8
  357 24 24
  375 55 55
  376 16 16
  407 12 12
  435 8 8
  448 8 8
  449 8 8
  451 16 16
  465 12 12
  470 8 8
  548 8 8
  549 74 74
  550 59 59
  552 12 12
  564 31 31
  565 82 82
  566 98 98
  567 306 306
  568 102 102
  569 31 31
  570 20 20
  571 8 8
  585 24 24
  587 8 8
  593 8 8
  596 8 8
  599 8 8
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  625 12 12
  643 8 8
  644 8 8
  662 16 16
  663 8 8
  674 12 12
  675 12 12
  679 8 8
  710 24 24
  712 20 20
  714 8 8
  729 12 12
  761 8 8
  782 8 8
  842 8 8
  855 35 35
  856 24 24
  857 16 16
  872 12 12
  873 20 20
  874 8 8
  891 8 8
//