ACCESSION: MSBNK-Waters-WA000215
RECORD_TITLE: Gibberellin A3; LC-ESI-QQ; MS2; CE:40 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 40 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$SPLASH: splash10-0006-0942000000-a201d9e5dee89f021bd6
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  101 8 8
  103 8 8
  104 39 39
  106 16 16
  109 12 12
  111 12 12
  114 12 12
  116 8 8
  119 12 12
  121 8 8
  123 8 8
  127 8 8
  130 43 43
  132 8 8
  134 8 8
  138 12 12
  141 8 8
  142 999 999
  144 8 8
  146 39 39
  149 47 47
  152 12 12
  155 12 12
  159 51 51
  162 12 12
  164 8 8
  166 12 12
  168 8 8
  169 20 20
  171 8 8
  173 8 8
  175 12 12
  177 12 12
  179 67 67
  180 8 8
  182 8 8
  184 24 24
  186 20 20
  190 12 12
  193 71 71
  195 12 12
  197 12 12
  199 16 16
  201 8 8
  204 55 55
  206 39 39
  208 12 12
  210 16 16
  214 8 8
  216 12 12
  219 35 35
  220 168 168
  222 43 43
  224 12 12
  227 31 31
  230 16 16
  232 12 12
  235 8 8
  237 8 8
  239 27 27
  241 8 8
  243 12 12
  245 12 12
  247 20 20
  250 12 12
  252 8 8
  255 12 12
  257 12 12
  258 8 8
  261 12 12
  263 8 8
  264 8 8
  266 12 12
  268 12 12
  271 12 12
  274 16 16
  278 8 8
  280 8 8
  282 16 16
  283 8 8
  285 16 16
  287 8 8
  289 16 16
  291 8 8
  293 12 12
  297 12 12
  300 16 16
  302 8 8
  306 8 8
  308 8 8
  309 8 8
  311 12 12
  313 8 8
  316 8 8
  319 8 8
  321 12 12
  323 8 8
  326 16 16
  328 8 8
  330 12 12
  334 8 8
  336 8 8
  337 8 8
  341 12 12
  344 16 16
  346 8 8
  348 8 8
  351 12 12
  354 8 8
  355 12 12
  358 12 12
  361 12 12
  363 8 8
  365 12 12
  368 16 16
  370 8 8
  374 16 16
  375 8 8
  377 12 12
  379 8 8
  382 12 12
  384 8 8
  386 8 8
  388 12 12
  392 12 12
  393 8 8
  395 12 12
  398 12 12
//