MassBank Record: KO000929



 Gibberellic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //