ACCESSION: MSBNK-Waters-WA000153
RECORD_TITLE: Milbemycin A4; 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$NAME: Milbemycin A4
CH$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 20 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$SPLASH: splash10-056r-0934550000-e790dd3f52576f8804b6
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
  106 27 27
  109 501 501
  113 47 47
  117 12 12
  119 12 12
  121 51 51
  124 39 39
  127 756 756
  128 31 31
  133 24 24
  135 74 74
  136 27 27
  141 16 16
  145 118 118
  146 27 27
  148 43 43
  149 8 8
  151 12 12
  153 51 51
  157 27 27
  159 90 90
  161 231 231
  163 27 27
  165 51 51
  167 188 188
  168 47 47
  171 8 8
  174 27 27
  177 24 24
  179 71 71
  180 16 16
  182 12 12
  185 55 55
  187 59 59
  189 35 35
  190 55 55
  193 31 31
  195 24 24
  197 255 255
  199 86 86
  201 27 27
  203 35 35
  205 12 12
  207 24 24
  209 27 27
  211 8 8
  213 20 20
  215 39 39
  216 8 8
  220 12 12
  222 8 8
  225 20 20
  227 24 24
  229 8 8
  236 31 31
  241 12 12
  242 20 20
  247 24 24
  249 20 20
  251 47 47
  253 133 133
  255 31 31
  257 27 27
  261 20 20
  265 35 35
  267 59 59
  269 51 51
  271 8 8
  273 16 16
  277 20 20
  279 27 27
  281 12 12
  282 27 27
  285 35 35
  287 27 27
  289 27 27
  291 27 27
  293 39 39
  295 78 78
  297 98 98
  299 31 31
  302 8 8
  303 24 24
  305 47 47
  307 8 8
  309 8 8
  311 31 31
  312 86 86
  314 47 47
  315 67 67
  317 55 55
  318 8 8
  319 78 78
  321 31 31
  323 20 20
  324 71 71
  326 20 20
  329 63 63
  331 43 43
  333 8 8
  335 39 39
  337 47 47
  339 16 16
  342 43 43
  343 35 35
  344 8 8
  346 31 31
  347 20 20
  349 27 27
  352 8 8
  355 55 55
  357 39 39
  359 20 20
  361 47 47
  363 51 51
  365 12 12
  367 12 12
  369 27 27
  373 20 20
  375 31 31
  377 12 12
  379 16 16
  381 63 63
  385 24 24
  387 20 20
  388 47 47
  390 12 12
  391 8 8
  399 27 27
  401 16 16
  402 43 43
  404 8 8
  405 47 47
  413 24 24
  415 12 12
  416 12 12
  419 16 16
  425 24 24
  427 35 35
  429 35 35
  435 39 39
  436 8 8
  438 12 12
  442 24 24
  444 125 125
  445 121 121
  447 8 8
  453 74 74
  455 24 24
  461 71 71
  463 106 106
  471 364 364
  473 39 39
  475 20 20
  481 90 90
  482 8 8
  488 39 39
  489 501 501
  491 24 24
  507 165 165
  508 564 564
  509 8 8
  524 12 12
  525 999 999
  527 262 262
//