MassBank Record: WA000150



 Milbemycin A3; 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: WA000150
RECORD_TITLE: Milbemycin A3; 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$NAME: Milbemycin A3 CH$COMPOUND_CLASS: N/A CH$FORMULA: C31H44O7 CH$EXACT_MASS: 528.30870 CH$SMILES: C(C(O)43)(C5)=CC=CC(C)CC(=CCC(C2)(OC(C1)(CC2(OC(=O)C(C=C(C(O)C4(O5)[H])C)3[H])[H])OC(C)C(C1)C)[H])C CH$IUPAC: InChI=1S/C31H44O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-28,32,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,27+,28+,30-,31+/m0/s1 CH$LINK: CAS 51596-10-2
AC$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 511.3 MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-03di-0934630000-2bfdb2438ddbe65c7097 PK$NUM_PEAK: 165 PK$PEAK: m/z int. rel.int. 104 12 12 107 31 31 109 31 31 110 12 12 113 999 999 114 16 16 119 16 16 121 59 59 123 16 16 125 8 8 127 8 8 131 8 8 133 27 27 135 31 31 137 16 16 139 63 63 145 71 71 147 157 157 149 24 24 151 8 8 153 161 161 154 12 12 157 16 16 159 74 74 161 90 90 163 39 39 165 145 145 166 8 8 169 8 8 171 16 16 173 31 31 175 20 20 177 43 43 179 20 20 181 27 27 183 321 321 185 51 51 187 39 39 189 71 71 191 12 12 193 8 8 195 12 12 197 39 39 199 24 24 201 8 8 203 20 20 205 8 8 207 27 27 209 16 16 211 20 20 213 16 16 215 16 16 217 12 12 223 16 16 225 20 20 227 16 16 229 12 12 231 8 8 235 8 8 237 8 8 239 16 16 241 12 12 243 12 12 249 12 12 251 59 59 253 55 55 255 16 16 257 8 8 259 8 8 261 24 24 263 12 12 265 24 24 267 27 27 269 24 24 271 24 24 273 20 20 275 8 8 277 20 20 279 47 47 281 47 47 283 86 86 285 24 24 287 8 8 289 16 16 291 35 35 293 20 20 295 43 43 297 63 63 299 78 78 301 16 16 303 20 20 305 43 43 307 12 12 309 16 16 311 24 24 313 27 27 315 43 43 317 55 55 319 71 71 321 24 24 323 106 106 325 8 8 326 16 16 329 24 24 331 20 20 333 12 12 335 24 24 337 16 16 339 12 12 341 114 114 343 27 27 345 39 39 347 27 27 349 24 24 353 8 8 355 8 8 357 20 20 359 43 43 361 24 24 363 86 86 364 16 16 367 31 31 369 16 16 371 8 8 373 20 20 375 16 16 377 12 12 379 8 8 381 106 106 383 20 20 385 20 20 387 39 39 389 12 12 391 8 8 393 8 8 397 8 8 399 16 16 401 27 27 403 27 27 405 20 20 411 20 20 413 51 51 415 12 12 417 8 8 419 16 16 421 35 35 423 8 8 429 94 94 431 125 125 433 20 20 439 133 133 440 12 12 447 67 67 449 118 118 451 12 12 457 325 325 459 27 27 466 16 16 467 67 67 469 8 8 475 404 404 477 27 27 493 517 517 495 35 35 511 972 972 //