MassBank Record: KO000930



 Gibberellic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 1 243.400 89109.0 2 245.500 94059.5 3 255.000 712872.0 20 257.200 2123764.5 59 264.900 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 //