ACCESSION: MSBNK-Waters-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: CC BY-NC

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
CH$LINK: INCHIKEY IXORZMNAPKEEDV-OBDJNFEBSA-N
CH$LINK: COMPTOX DTXSID0020656

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
//