ACCESSION: MSBNK-RIKEN-PR100555
RECORD_TITLE: Gibberellin A4; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Gibberellin A4
CH$NAME: Gibberellic acid A4
CH$NAME: Gibbane-1,10-dicarboxylic acid, 2,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)-
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C₁₉H₂₄O₅
CH$EXACT_MASS: 332.16237
CH$SMILES: C=C([C@H]45)C[C@@](C5)([C@@H](C(O)=O)1)[C@@]([H])(CC4)[C@@](C3)(O2)[C@]([H])([C@@](C)([C@@H](O)C3)C(=O)2)1
CH$IUPAC: InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1
CH$LINK: CAS 468-44-0
CH$LINK: CHEMSPIDER 391671
CH$LINK: KAPPAVIEW KPC00543
CH$LINK: KEGG C11864
CH$LINK: KNAPSACK C00000004
CH$LINK: LIPIDMAPS LMPR0104170021
CH$LINK: PUBCHEM CID:443457
CH$LINK: INCHIKEY RSQSQJNRHICNNH-NFMPGMCNSA-N
CH$LINK: COMPTOX DTXSID20896861

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 331.15457
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0079000000-545f17ce1351b93e3efe
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  73.0315 199.8 54
  213.1310 617.4 166
  225.1675 581.2 157
  243.1787 719.8 194
  257.1217 657.8 177
  269.1581 536.5 145
  287.1693 602.7 162
  313.1489 263.4 71
  331.1546 3709 999
  331.6105 225.6 61
//