MassBank Record: WA000153



 Milbemycin A4; LC-ESI-QQ; MS2; CE:20 V; [M+H-H2O]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: Copyright 2007-2011 Nihon Waters K.K.

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$LINK: CAS 51596-11-3
AC$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 //