ACCESSION: MSBNK-Waters-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: 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 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
//