MassBank Record: KO000931



 Gibberellic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000931
RECORD_TITLE: Gibberellic acid; LC-ESI-QQ; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 345 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-1940000000-673e91337d4f3f1771ab PK$NUM_PEAK: 93 PK$PEAK: m/z int. rel.int. 41.100 54455.5 1 43.200 391089.5 10 45.200 59406.0 2 46.100 69307.0 2 56.900 103960.5 3 59.300 148515.0 4 61.100 99010.0 3 69.000 54455.5 1 70.900 4059410.0 106 73.100 663367.0 17 79.300 59406.0 2 83.100 3702974.0 97 84.900 19802.0 1 95.400 79208.0 2 97.200 89109.0 2 105.300 529703.5 14 107.300 118812.0 3 108.800 39604.0 1 117.400 44554.5 1 119.200 490099.5 13 120.700 84158.5 2 123.200 34653.5 1 128.200 39604.0 1 129.400 44554.5 1 131.100 168317.0 4 132.400 34653.5 1 133.100 79208.0 2 134.000 74257.5 2 135.100 153465.5 4 137.300 34653.5 1 143.200 38267365.0 999 145.000 222772.5 6 146.000 366337.0 10 147.400 64356.5 2 149.300 193069.5 5 155.100 178218.0 5 157.000 69307.0 2 159.000 217822.0 6 161.300 1465348.0 38 163.300 49505.0 1 166.900 64356.5 2 168.900 158416.0 4 171.200 148515.0 4 172.300 44554.5 1 173.200 178218.0 5 174.900 29703.0 1 177.300 297030.0 8 179.500 44554.5 1 181.000 54455.5 1 181.400 24752.5 1 183.300 331683.5 9 183.700 24752.5 1 185.400 400990.5 10 187.200 79208.0 2 188.500 49505.0 1 193.400 579208.5 15 194.300 44554.5 1 195.200 69307.0 2 197.500 633664.0 17 198.100 59406.0 2 199.000 371287.5 10 201.200 658416.5 17 203.700 24752.5 1 205.400 282178.5 7 206.600 227723.0 6 207.500 19802.0 1 209.200 277228.0 7 211.500 108911.0 3 213.100 410891.5 11 215.100 232673.5 6 219.700 693070.0 18 221.300 11910903.0 311 223.300 74257.5 2 224.400 99010.0 3 225.100 44554.5 1 227.000 3549508.5 93 229.400 34653.5 1 237.400 222772.5 6 239.200 1396041.0 36 239.900 54455.5 1 240.700 54455.5 1 241.600 24752.5 1 243.100 49505.0 1 245.300 153465.5 4 253.500 49505.0 1 255.400 623763.0 16 257.300 559406.5 15 265.100 54455.5 1 271.600 405941.0 11 273.500 1257427.0 33 283.400 252475.5 7 301.900 207921.0 5 345.600 39604.0 1 //