MassBank Record: WA000156



 Milbemycin A4; LC-ESI-QQ; MS2; CE:50 V; [M+H-H2O]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: 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 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 //