ACCESSION: MSBNK-Waters-WA000011
RECORD_TITLE: Abamectin B1a; LC-ESI-QQ; MS2; CE:10 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 10 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$SPLASH: splash10-00kf-0202051190-cbd9f350b0bde1aac4b2
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  113 16 16
  130 16 16
  145 51 51
  161 106 106
  162 125 125
  163 20 20
  192 31 31
  193 235 235
  194 16 16
  195 8 8
  199 172 172
  238 16 16
  239 16 16
  243 20 20
  257 35 35
  272 8 8
  289 63 63
  290 20 20
  304 67 67
  305 247 247
  306 82 82
  307 392 392
  308 12 12
  309 24 24
  317 8 8
  337 8 8
  431 8 8
  495 8 8
  546 12 12
  548 31 31
  549 59 59
  550 35 35
  551 12 12
  561 8 8
  565 71 71
  566 106 106
  567 999 999
  568 12 12
  569 212 212
  570 39 39
  585 8 8
  593 8 8
  594 8 8
  624 8 8
  625 8 8
  636 8 8
  643 39 39
  644 8 8
  645 12 12
  650 12 12
  661 39 39
  662 125 125
  663 20 20
  675 27 27
  677 12 12
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  681 16 16
  692 8 8
  693 35 35
  694 67 67
  695 20 20
  709 12 12
  710 59 59
  711 24 24
  712 110 110
  713 47 47
  714 8 8
  730 12 12
  754 8 8
  786 8 8
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  791 8 8
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  848 8 8
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  874 67 67
  875 27 27
  889 251 251
  890 831 831
  891 654 654
  892 321 321
  893 51 51
//