MassBank Record: WA000213



 Gibberellin A3; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA000213
RECORD_TITLE: Gibberellin A3; LC-ESI-QQ; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$FOCUSED_ION: PRECURSOR_M/Z 345.1 MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-000j-0395000000-0c813419cf7359c5f387 PK$NUM_PEAK: 139 PK$PEAK: m/z int. rel.int. 102 16 16 103 12 12 105 12 12 108 12 12 110 8 8 112 16 16 115 8 8 117 16 16 119 12 12 120 12 12 123 16 16 125 8 8 127 12 12 129 12 12 130 12 12 133 16 16 136 12 12 137 8 8 139 16 16 141 8 8 143 447 447 144 43 43 146 8 8 149 8 8 151 8 8 153 8 8 155 8 8 157 12 12 159 12 12 161 12 12 163 8 8 165 12 12 168 12 12 171 16 16 172 8 8 174 12 12 176 35 35 178 12 12 180 12 12 182 16 16 184 12 12 187 12 12 188 12 12 190 12 12 193 12 12 196 12 12 199 16 16 201 86 86 204 8 8 206 8 8 208 12 12 210 12 12 213 110 110 215 47 47 218 16 16 221 427 427 222 8 8 225 8 8 227 86 86 229 12 12 231 8 8 232 12 12 234 12 12 237 35 35 239 999 999 240 86 86 242 12 12 244 12 12 246 12 12 248 8 8 250 12 12 252 16 16 254 20 20 255 8 8 257 176 176 261 12 12 264 16 16 265 12 12 267 8 8 269 8 8 271 86 86 273 20 20 275 12 12 278 27 27 280 8 8 281 24 24 283 63 63 285 8 8 287 12 12 289 16 16 292 16 16 294 16 16 296 16 16 299 16 16 301 55 55 303 12 12 306 16 16 308 8 8 311 16 16 313 12 12 315 8 8 318 16 16 321 16 16 323 12 12 326 16 16 327 86 86 330 16 16 332 16 16 334 12 12 337 16 16 340 12 12 342 8 8 345 686 686 346 168 168 348 8 8 350 12 12 351 8 8 353 12 12 355 12 12 357 16 16 359 12 12 363 16 16 365 16 16 367 12 12 368 12 12 370 12 12 373 16 16 375 12 12 377 12 12 379 8 8 382 12 12 384 16 16 386 8 8 388 12 12 391 16 16 393 12 12 396 12 12 398 12 12 400 12 12 //