MassBank Record: KO000932



 Gibberellic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000932
RECORD_TITLE: Gibberellic acid; LC-ESI-QQ; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 345 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-1920000000-c1835d22da5812b0fed9 PK$NUM_PEAK: 95 PK$PEAK: m/z int. rel.int. 41.000 34653.5 1 43.100 381188.5 12 44.900 59406.0 2 45.900 29703.0 1 57.000 118812.0 4 59.200 74257.5 2 69.100 59406.0 2 70.900 3178221.0 101 73.200 564357.0 18 78.600 74257.5 2 79.300 49505.0 2 83.200 2495052.0 79 84.900 49505.0 2 91.100 24752.5 1 95.200 84158.5 3 96.800 54455.5 2 105.000 490099.5 16 107.000 148515.0 5 109.300 29703.0 1 110.200 14851.5 1 119.200 272277.5 9 121.000 54455.5 2 122.900 24752.5 1 128.000 99010.0 3 128.700 59406.0 2 130.500 39604.0 1 133.100 158416.0 5 133.900 44554.5 1 134.300 39604.0 1 135.300 99010.0 3 137.300 24752.5 1 140.900 49505.0 2 142.100 163366.5 5 143.200 31485180.0 999 144.000 99010.0 3 145.000 153465.5 5 146.400 292079.5 9 149.200 113861.5 4 151.900 9901.0 1 155.100 84158.5 3 156.300 39604.0 1 159.200 143564.5 5 160.200 29703.0 1 161.100 346535.0 11 162.200 44554.5 1 164.600 14851.5 1 167.200 69307.0 2 169.100 148515.0 5 170.300 99010.0 3 171.400 153465.5 5 172.300 39604.0 1 173.700 54455.5 2 175.100 34653.5 1 177.400 108911.0 3 177.600 19802.0 1 179.500 257426.0 8 180.900 138614.0 4 183.400 292079.5 9 184.100 64356.5 2 185.200 282178.5 9 189.300 24752.5 1 192.200 49505.0 2 193.300 747525.5 24 193.700 89109.0 3 195.000 34653.5 1 195.400 39604.0 1 197.500 405941.0 13 199.000 158416.0 5 201.200 153465.5 5 205.400 910892.0 29 206.200 247525.0 8 209.000 420792.5 13 211.200 158416.0 5 212.000 54455.5 2 213.500 99010.0 3 216.900 29703.0 1 219.300 1321783.5 42 221.300 4277232.0 136 222.800 34653.5 1 223.600 49505.0 2 225.500 34653.5 1 227.200 1490100.5 47 229.100 24752.5 1 237.200 74257.5 2 237.500 24752.5 1 239.300 113861.5 4 240.200 39604.0 1 247.400 14851.5 1 253.200 34653.5 1 253.700 44554.5 1 255.100 89109.0 3 257.500 59406.0 2 273.300 64356.5 2 273.700 74257.5 2 283.300 44554.5 1 //