ACCESSION: MSBNK-Waters-WA000154
RECORD_TITLE: Milbemycin A4; 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$NAME: Milbemycin A4
CH$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 30 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$SPLASH: splash10-0a6r-0932100000-a732d4bffec688cd3108
PK$NUM_PEAK: 180
PK$PEAK: m/z int. rel.int.
  104 20 20
  106 94 94
  109 999 999
  110 82 82
  113 90 90
  121 110 110
  122 55 55
  125 74 74
  127 490 490
  128 51 51
  133 59 59
  135 82 82
  137 51 51
  140 24 24
  141 12 12
  143 20 20
  145 141 141
  147 145 145
  149 71 71
  151 39 39
  153 121 121
  155 16 16
  157 71 71
  159 110 110
  161 396 396
  163 90 90
  165 39 39
  167 129 129
  169 43 43
  171 63 63
  173 55 55
  175 39 39
  177 82 82
  179 133 133
  181 16 16
  183 20 20
  185 43 43
  186 110 110
  189 133 133
  190 12 12
  192 43 43
  195 35 35
  197 208 208
  199 78 78
  201 24 24
  203 35 35
  206 8 8
  207 59 59
  209 20 20
  211 63 63
  213 27 27
  215 12 12
  216 27 27
  218 12 12
  221 20 20
  223 20 20
  225 114 114
  227 43 43
  228 12 12
  229 12 12
  233 16 16
  235 71 71
  237 20 20
  239 51 51
  241 16 16
  243 39 39
  245 12 12
  247 20 20
  249 27 27
  251 12 12
  252 63 63
  254 12 12
  255 24 24
  259 35 35
  261 51 51
  263 12 12
  264 39 39
  266 20 20
  267 35 35
  269 74 74
  271 24 24
  273 39 39
  275 24 24
  277 31 31
  279 51 51
  280 8 8
  282 47 47
  283 16 16
  285 39 39
  287 35 35
  289 16 16
  291 20 20
  293 31 31
  295 47 47
  297 59 59
  299 55 55
  301 27 27
  303 47 47
  305 20 20
  306 67 67
  311 31 31
  313 39 39
  315 35 35
  317 47 47
  319 39 39
  320 24 24
  322 20 20
  323 63 63
  327 43 43
  329 16 16
  330 47 47
  332 24 24
  333 35 35
  335 24 24
  337 43 43
  338 8 8
  341 67 67
  343 43 43
  346 31 31
  347 27 27
  349 51 51
  352 35 35
  355 20 20
  357 31 31
  359 31 31
  361 31 31
  363 43 43
  366 31 31
  367 8 8
  368 31 31
  371 16 16
  373 12 12
  375 16 16
  377 8 8
  380 8 8
  381 20 20
  383 12 12
  385 8 8
  386 27 27
  388 55 55
  390 12 12
  391 16 16
  397 20 20
  402 51 51
  405 24 24
  408 8 8
  409 8 8
  411 8 8
  413 16 16
  416 8 8
  418 24 24
  420 24 24
  426 8 8
  427 35 35
  429 8 8
  433 20 20
  435 31 31
  439 8 8
  443 39 39
  445 67 67
  447 20 20
  448 12 12
  451 8 8
  453 43 43
  455 8 8
  461 55 55
  463 47 47
  465 12 12
  471 98 98
  473 24 24
  479 8 8
  482 20 20
  488 8 8
  489 121 121
  491 16 16
  493 16 16
  506 8 8
  507 47 47
  525 94 94
  527 24 24
//