ACCESSION: MSBNK-Keio_Univ-KO000929
RECORD_TITLE: Gibberellic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID G074

CH$NAME: Gibberellate
CH$NAME: Gibberellic acid
CH$NAME: Gibberellin A3
CH$NAME: Gibberellin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₂O₆
CH$EXACT_MASS: 346.14164
CH$SMILES: OC(=O)[C@@H]([C@H]21)C(C5)(C4)[C@@H](CC[C@](O)(C(=C)5)4)[C@](C=3)(OC(=O)[C@@](C)([C@@H](O)C3)2)1
CH$IUPAC: InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)
CH$LINK: CAS 77-06-5
CH$LINK: CHEBI 28833
CH$LINK: KEGG C01699
CH$LINK: NIKKAJI J8.602I
CH$LINK: PUBCHEM SID:4839
CH$LINK: INCHIKEY IXORZMNAPKEEDV-UHFFFAOYSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$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$FOCUSED_ION: PRECURSOR_M/Z 345
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000j-0195000000-d1e24e03a2e3013bfeda
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  46.000 54455.5 1
  58.800 79208.0 2
  71.000 376238.0 7
  83.200 1262377.5 25
  134.100 79208.0 2
  135.400 39604.0 1
  140.600 54455.5 1
  143.300 10648525.5 211
  155.100 79208.0 2
  157.400 79208.0 2
  161.200 396040.0 8
  173.400 29703.0 1
  181.900 24752.5 1
  183.000 153465.5 3
  185.500 123762.5 2
  195.200 34653.5 1
  197.000 247525.0 5
  201.100 198020.0 4
  202.800 14851.5 1
  211.300 39604.0 1
  213.200 371287.5 7
  215.700 79208.0 2
  221.300 4772282.0 95
  224.100 14851.5 1
  225.100 202970.5 4
  227.100 564357.0 11
  237.500 202970.5 4
  239.300 50435694.0 999
  241.500 44554.5 1
  242.700 19802.0 1
  251.300 59406.0 1
  255.000 153465.5 3
  255.500 103960.5 2
  257.300 1014852.5 20
  263.400 29703.0 1
  264.900 9901.0 1
  271.600 321782.5 6
  273.500 1688120.5 33
  283.300 6628719.5 131
  285.700 39604.0 1
  299.400 282178.5 6
  301.800 2376240.0 47
  327.300 227723.0 5
  345.400 38811920.0 769
//