ACCESSION: MSBNK-Waters-WA000156
RECORD_TITLE: Milbemycin A4; LC-ESI-QQ; MS2; CE:50 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 50 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$SPLASH: splash10-0a4i-0930000000-28bfca899895e1be581d
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  103 12 12
  105 247 247
  107 196 196
  109 999 999
  111 51 51
  113 27 27
  115 12 12
  117 35 35
  119 118 118
  121 153 153
  123 59 59
  125 39 39
  127 59 59
  129 78 78
  131 125 125
  133 239 239
  135 102 102
  137 31 31
  141 24 24
  143 51 51
  145 239 239
  147 188 188
  149 94 94
  151 24 24
  153 55 55
  155 63 63
  157 121 121
  159 145 145
  161 212 212
  162 35 35
  165 31 31
  167 31 31
  169 94 94
  171 102 102
  173 86 86
  175 51 51
  177 24 24
  179 35 35
  180 39 39
  181 31 31
  183 82 82
  185 106 106
  187 43 43
  189 59 59
  191 39 39
  193 47 47
  195 90 90
  197 141 141
  198 43 43
  201 27 27
  203 20 20
  205 27 27
  207 39 39
  209 106 106
  211 59 59
  212 47 47
  214 20 20
  218 24 24
  219 8 8
  220 35 35
  222 43 43
  223 12 12
  225 55 55
  227 67 67
  229 27 27
  231 20 20
  233 31 31
  235 63 63
  237 71 71
  239 47 47
  240 12 12
  242 24 24
  244 24 24
  247 63 63
  249 47 47
  251 71 71
  253 39 39
  255 55 55
  256 8 8
  259 35 35
  261 67 67
  263 35 35
  265 27 27
  266 31 31
  268 8 8
  269 47 47
  271 27 27
  273 39 39
  276 24 24
  277 63 63
  281 27 27
  283 24 24
  285 35 35
  287 43 43
  289 8 8
  291 35 35
  293 27 27
  295 8 8
  297 39 39
  299 27 27
  301 31 31
  303 24 24
  304 8 8
  306 8 8
  308 31 31
  309 8 8
  312 12 12
  313 20 20
  315 16 16
  317 16 16
  318 8 8
  320 27 27
  322 16 16
  327 8 8
  328 20 20
  332 27 27
  335 24 24
  337 8 8
  341 20 20
  343 8 8
  352 8 8
  354 12 12
  356 12 12
  359 16 16
  363 16 16
  373 20 20
  382 8 8
  433 8 8
  454 8 8
  462 12 12
  562 8 8
//