ACCESSION: MSBNK-Waters-WA000151
RECORD_TITLE: Milbemycin A3; LC-ESI-QQ; MS2; CE:30 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 30 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$SPLASH: splash10-03di-0932100000-829596d4e9585c6e4f3e
PK$NUM_PEAK: 169
PK$PEAK: m/z int. rel.int.
  105 74 74
  107 153 153
  109 94 94
  111 47 47
  113 999 999
  114 20 20
  117 8 8
  119 63 63
  121 180 180
  123 55 55
  125 31 31
  127 20 20
  129 12 12
  131 24 24
  133 106 106
  135 102 102
  137 35 35
  139 114 114
  143 24 24
  145 243 243
  147 404 404
  149 67 67
  151 20 20
  153 215 215
  155 12 12
  157 59 59
  159 188 188
  161 302 302
  163 78 78
  165 231 231
  166 12 12
  169 31 31
  171 74 74
  173 71 71
  175 51 51
  177 71 71
  179 39 39
  181 39 39
  183 251 251
  185 86 86
  187 90 90
  189 196 196
  191 31 31
  193 12 12
  195 55 55
  197 106 106
  199 74 74
  201 31 31
  203 35 35
  205 16 16
  207 39 39
  209 47 47
  211 63 63
  213 55 55
  215 47 47
  217 16 16
  219 12 12
  221 20 20
  223 43 43
  225 51 51
  227 47 47
  229 20 20
  231 12 12
  233 16 16
  235 27 27
  237 31 31
  239 47 47
  241 31 31
  243 20 20
  245 12 12
  247 20 20
  249 35 35
  251 71 71
  253 67 67
  255 35 35
  257 24 24
  259 20 20
  261 55 55
  263 35 35
  265 43 43
  267 51 51
  269 55 55
  271 35 35
  273 43 43
  275 31 31
  277 71 71
  279 59 59
  281 55 55
  283 59 59
  285 31 31
  287 20 20
  289 35 35
  291 35 35
  293 27 27
  295 55 55
  297 78 78
  299 59 59
  301 31 31
  303 47 47
  305 55 55
  307 24 24
  309 24 24
  311 24 24
  313 43 43
  315 35 35
  317 43 43
  319 43 43
  321 31 31
  323 110 110
  325 24 24
  327 24 24
  329 35 35
  331 35 35
  333 16 16
  335 24 24
  337 20 20
  339 8 8
  341 63 63
  343 43 43
  345 47 47
  347 27 27
  349 39 39
  351 12 12
  353 12 12
  355 20 20
  357 27 27
  359 35 35
  361 20 20
  363 51 51
  365 24 24
  367 27 27
  369 27 27
  371 16 16
  373 24 24
  375 24 24
  378 12 12
  381 24 24
  383 27 27
  385 12 12
  387 35 35
  389 12 12
  391 12 12
  393 8 8
  397 8 8
  398 12 12
  401 31 31
  403 31 31
  405 16 16
  411 20 20
  413 20 20
  415 8 8
  416 12 12
  418 16 16
  421 27 27
  429 51 51
  431 51 51
  432 8 8
  439 47 47
  447 39 39
  449 43 43
  450 8 8
  457 121 121
  459 8 8
  467 16 16
  475 98 98
  476 8 8
  492 8 8
  493 51 51
  511 55 55
//