ACCESSION: MSBNK-Waters-WA000155
RECORD_TITLE: Milbemycin A4; LC-ESI-QQ; MS2; CE:40 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$NAME: Milbemycin A4
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₂H₄₆O₇
CH$EXACT_MASS: 542.32435
CH$SMILES: C(C14O)([H])(O5)C(O)C(=CC1(C(OC(C2)([H])CC(CC=C(C)CC(C)C=CC=C4C5)(OC(O3)2CCC(C)C3CC)[H])=O)[H])C
CH$IUPAC: InChI=1S/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1
CH$LINK: CAS 51596-11-3
CH$LINK: INCHIKEY VOZIAWLUULBIPN-LRBNAKOISA-N
CH$LINK: COMPTOX DTXSID4052760

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$FOCUSED_ION: PRECURSOR_TYPE [M+H-H2O]+
MS$FOCUSED_ION: PRECURSOR_M/Z 525.3
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0a4i-0921000000-b56973f5e7935878d67b
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
  105 129 129
  107 118 118
  109 999 999
  110 82 82
  113 59 59
  116 12 12
  119 141 141
  121 114 114
  123 63 63
  125 67 67
  127 208 208
  128 39 39
  131 31 31
  133 192 192
  135 106 106
  137 51 51
  140 31 31
  143 51 51
  145 325 325
  147 133 133
  149 90 90
  151 20 20
  153 63 63
  155 24 24
  157 86 86
  159 204 204
  161 529 529
  163 71 71
  165 16 16
  167 90 90
  169 39 39
  171 110 110
  173 78 78
  175 67 67
  177 59 59
  179 94 94
  181 8 8
  183 110 110
  185 71 71
  187 90 90
  189 78 78
  190 20 20
  192 8 8
  195 67 67
  197 114 114
  198 12 12
  199 98 98
  200 8 8
  202 43 43
  203 24 24
  206 24 24
  209 55 55
  211 43 43
  213 39 39
  215 43 43
  218 24 24
  221 55 55
  223 67 67
  225 43 43
  227 39 39
  229 12 12
  231 20 20
  232 24 24
  234 31 31
  236 39 39
  238 31 31
  240 51 51
  243 20 20
  245 20 20
  247 27 27
  249 82 82
  251 74 74
  253 39 39
  255 27 27
  260 47 47
  261 31 31
  263 24 24
  265 31 31
  267 31 31
  269 43 43
  271 51 51
  273 16 16
  275 16 16
  277 31 31
  279 51 51
  281 39 39
  283 16 16
  285 24 24
  287 35 35
  288 12 12
  290 24 24
  293 12 12
  294 24 24
  296 20 20
  297 47 47
  299 16 16
  301 39 39
  303 24 24
  304 24 24
  306 16 16
  308 8 8
  309 12 12
  311 16 16
  312 8 8
  314 35 35
  316 27 27
  317 12 12
  319 31 31
  321 12 12
  324 27 27
  325 8 8
  328 20 20
  330 20 20
  331 8 8
  332 20 20
  334 12 12
  336 24 24
  338 12 12
  340 12 12
  341 20 20
  343 16 16
  344 8 8
  346 16 16
  349 12 12
  351 8 8
  355 12 12
  357 8 8
  359 12 12
  360 16 16
  365 12 12
  368 16 16
  372 8 8
  373 20 20
  375 12 12
  381 8 8
  383 12 12
  385 24 24
  388 12 12
  391 12 12
  393 12 12
  395 8 8
  397 12 12
  401 16 16
  406 12 12
  411 12 12
  413 8 8
  415 12 12
  418 16 16
  423 8 8
  425 16 16
  427 8 8
  433 8 8
  442 12 12
  444 8 8
  446 8 8
  461 12 12
  471 16 16
  473 12 12
  489 12 12
  526 8 8
//