MassBank Record: WA000214



 Gibberellin A3; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA000214
RECORD_TITLE: Gibberellin A3; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Gibberellic acid CH$NAME: Gibberellin A3 CH$COMPOUND_CLASS: N/A CH$FORMULA: C19H22O6 CH$EXACT_MASS: 346.14164 CH$SMILES: OC(=O)[C@H]([C@@]321)[C@]([H])([C@@](C)54)[C@](C=C[C@H](O)5)(OC(=O)4)[C@]([H])(CC[C@@](O)(C(=C)C3)C2)1 CH$IUPAC: InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 CH$LINK: CAS 77-06-5
AC$INSTRUMENT: QuattroPremier XE, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$FOCUSED_ION: PRECURSOR_M/Z 345.1 MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0006-0952000000-aec437e99f971a92d57a PK$NUM_PEAK: 135 PK$PEAK: m/z int. rel.int. 102 8 8 104 31 31 106 55 55 108 12 12 110 8 8 111 16 16 115 16 16 117 8 8 119 31 31 121 12 12 122 12 12 125 12 12 127 12 12 130 16 16 132 12 12 135 8 8 137 8 8 139 16 16 141 63 63 142 999 999 144 8 8 145 59 59 147 12 12 149 8 8 151 8 8 152 8 8 155 12 12 157 12 12 159 8 8 161 12 12 163 12 12 165 8 8 167 12 12 169 39 39 170 82 82 173 12 12 175 8 8 178 12 12 180 12 12 183 12 12 185 12 12 187 8 8 189 31 31 191 35 35 194 8 8 196 8 8 199 51 51 200 110 110 203 16 16 204 8 8 208 8 8 210 51 51 213 78 78 216 8 8 217 12 12 219 16 16 221 118 118 224 20 20 227 200 200 228 27 27 230 8 8 232 16 16 234 12 12 236 8 8 238 8 8 239 20 20 241 12 12 243 39 39 244 12 12 247 12 12 248 8 8 250 12 12 252 8 8 253 12 12 255 8 8 256 24 24 258 12 12 261 12 12 262 8 8 265 27 27 268 8 8 270 12 12 272 16 16 275 12 12 278 12 12 281 8 8 283 12 12 285 8 8 289 12 12 290 20 20 293 12 12 294 8 8 296 8 8 298 12 12 300 12 12 302 12 12 305 8 8 307 12 12 310 8 8 312 12 12 314 8 8 317 12 12 320 8 8 321 16 16 323 12 12 326 8 8 328 16 16 330 8 8 332 8 8 335 12 12 337 8 8 340 20 20 342 8 8 344 12 12 345 94 94 348 8 8 350 8 8 353 8 8 356 12 12 359 20 20 364 12 12 365 8 8 367 12 12 370 8 8 371 16 16 375 12 12 377 12 12 379 8 8 381 12 12 383 12 12 385 8 8 388 8 8 392 16 16 395 12 12 397 16 16 //