ACCESSION: MSBNK-Keio_Univ-KO000930
RECORD_TITLE: Gibberellic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 345
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-006x-1891000000-3511e6325b9515059232
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  43.100 108911.0 3
  45.100 54455.5 2
  45.900 59406.0 2
  59.200 173267.5 5
  61.100 84158.5 2
  70.900 2544557.0 71
  73.000 242574.5 7
  78.700 44554.5 1
  83.400 4138618.0 116
  95.400 69307.0 2
  97.300 34653.5 1
  100.700 14851.5 1
  105.400 99010.0 3
  119.000 247525.0 7
  128.700 9901.0 1
  131.000 158416.0 4
  131.900 24752.5 1
  132.700 34653.5 1
  133.800 64356.5 2
  134.800 74257.5 2
  137.200 39604.0 1
  141.000 29703.0 1
  143.300 35737659.5 999
  144.900 89109.0 2
  146.000 49505.0 1
  147.100 59406.0 2
  150.500 14851.5 1
  155.100 178218.0 5
  156.900 64356.5 2
  158.700 64356.5 2
  161.200 2094061.5 59
  165.500 34653.5 1
  169.200 133663.5 4
  171.200 123762.5 3
  172.200 14851.5 1
  173.400 188119.0 5
  177.100 34653.5 1
  180.900 79208.0 2
  183.100 202970.5 6
  185.100 475248.0 13
  187.200 64356.5 2
  193.100 74257.5 2
  195.000 34653.5 1
  197.300 599010.5 17
  198.300 44554.5 1
  199.200 118812.0 3
  201.300 1306932.0 37
  203.100 39604.0 1
  205.400 49505.0 1
  209.200 103960.5 3
  211.200 54455.5 2
  213.400 668317.5 19
  215.400 356436.0 10
  217.100 19802.0 1
  219.400 59406.0 2
  221.300 14529717.5 406
  223.300 74257.5 2
  224.100 74257.5 2
  225.000 94059.5 3
  227.200 3074260.5 86
  237.400 237624.0 7
  239.300 14950510.0 418
  241.200 34653.5 1
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  245.500 94059.5 3
  255.000 712872.0 20
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  264.900 84158.5 2
  271.500 1712873.0 48
  273.300 3881192.0 108
  283.400 1074258.5 30
  289.000 9901.0 1
  299.700 24752.5 1
  301.300 1787130.5 50
  327.700 282178.5 8
  345.500 3633667.0 102
//