ACCESSION: MSBNK-Waters-WA000150
RECORD_TITLE: Milbemycin A3; LC-ESI-QQ; MS2; CE:20 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$NAME: Milbemycin A3
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₁H₄₄O₇
CH$EXACT_MASS: 528.30870
CH$SMILES: C(C(O)43)(C5)=CC=CC(C)CC(=CCC(C2)(OC(C1)(CC2(OC(=O)C(C=C(C(O)C4(O5)[H])C)3[H])[H])OC(C)C(C1)C)[H])C
CH$IUPAC: InChI=1S/C31H44O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-28,32,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,27+,28+,30-,31+/m0/s1
CH$LINK: CAS 51596-10-2
CH$LINK: INCHIKEY ZLBGSRMUSVULIE-GSMJGMFJSA-N
CH$LINK: COMPTOX DTXSID1058391

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$FOCUSED_ION: PRECURSOR_TYPE [M+H-H2O]+
MS$FOCUSED_ION: PRECURSOR_M/Z 511.3
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-03di-0934630000-2bfdb2438ddbe65c7097
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
  104 12 12
  107 31 31
  109 31 31
  110 12 12
  113 999 999
  114 16 16
  119 16 16
  121 59 59
  123 16 16
  125 8 8
  127 8 8
  131 8 8
  133 27 27
  135 31 31
  137 16 16
  139 63 63
  145 71 71
  147 157 157
  149 24 24
  151 8 8
  153 161 161
  154 12 12
  157 16 16
  159 74 74
  161 90 90
  163 39 39
  165 145 145
  166 8 8
  169 8 8
  171 16 16
  173 31 31
  175 20 20
  177 43 43
  179 20 20
  181 27 27
  183 321 321
  185 51 51
  187 39 39
  189 71 71
  191 12 12
  193 8 8
  195 12 12
  197 39 39
  199 24 24
  201 8 8
  203 20 20
  205 8 8
  207 27 27
  209 16 16
  211 20 20
  213 16 16
  215 16 16
  217 12 12
  223 16 16
  225 20 20
  227 16 16
  229 12 12
  231 8 8
  235 8 8
  237 8 8
  239 16 16
  241 12 12
  243 12 12
  249 12 12
  251 59 59
  253 55 55
  255 16 16
  257 8 8
  259 8 8
  261 24 24
  263 12 12
  265 24 24
  267 27 27
  269 24 24
  271 24 24
  273 20 20
  275 8 8
  277 20 20
  279 47 47
  281 47 47
  283 86 86
  285 24 24
  287 8 8
  289 16 16
  291 35 35
  293 20 20
  295 43 43
  297 63 63
  299 78 78
  301 16 16
  303 20 20
  305 43 43
  307 12 12
  309 16 16
  311 24 24
  313 27 27
  315 43 43
  317 55 55
  319 71 71
  321 24 24
  323 106 106
  325 8 8
  326 16 16
  329 24 24
  331 20 20
  333 12 12
  335 24 24
  337 16 16
  339 12 12
  341 114 114
  343 27 27
  345 39 39
  347 27 27
  349 24 24
  353 8 8
  355 8 8
  357 20 20
  359 43 43
  361 24 24
  363 86 86
  364 16 16
  367 31 31
  369 16 16
  371 8 8
  373 20 20
  375 16 16
  377 12 12
  379 8 8
  381 106 106
  383 20 20
  385 20 20
  387 39 39
  389 12 12
  391 8 8
  393 8 8
  397 8 8
  399 16 16
  401 27 27
  403 27 27
  405 20 20
  411 20 20
  413 51 51
  415 12 12
  417 8 8
  419 16 16
  421 35 35
  423 8 8
  429 94 94
  431 125 125
  433 20 20
  439 133 133
  440 12 12
  447 67 67
  449 118 118
  451 12 12
  457 325 325
  459 27 27
  466 16 16
  467 67 67
  469 8 8
  475 404 404
  477 27 27
  493 517 517
  495 35 35
  511 972 972
//