ACCESSION: MSBNK-RIKEN-PR020140
RECORD_TITLE: Gibberellin A3; LC-ESI-QQ; MS2; CE:30.0 eV; [M-H]-
DATE: 2016.01.19 (Created 2007.08.31, modified 2011.05.06)
AUTHORS: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Gibberellin A3
CH$NAME: Gibberellic acid
CH$NAME: Gibberellin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₂O₆
CH$EXACT_MASS: 346.14164
CH$SMILES: OC(=O)[C@H]([C@@]321)[C@]([H])([C@@](C)54)[C@](C=C[C@H](O)5)(OC(=O)4)[C@]([H])(CC[C@@](O)(C(=C)C3)C2)1
CH$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)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
CH$LINK: CAS 77-06-5
CH$LINK: CHEBI 28833
CH$LINK: KEGG C01699
CH$LINK: NIKKAJI J8.602I
CH$LINK: PUBCHEM SID:4839 CID:439551
CH$LINK: INCHIKEY IXORZMNAPKEEDV-OBDJNFEBSA-N
CH$LINK: COMPTOX DTXSID0020656

AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 565 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.2 sec/scan (m/z=50-500)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 140 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.1 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 50 mm (Waters, Milford, MA, USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0.1/99.9 at 0 min, 9.0/91.0 at 2 min, 12.5/87.5 at 7 min, 30/70 at 10 min, 50/50 at 12 min, 50/50 at 13 min, 99.9/0.1 at 15 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.25 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.3 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.05% HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B HCOOH(0.05% CH3CN)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 346
MS$FOCUSED_ION: PRECURSOR_M/Z 345
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.0

PK$SPLASH: splash10-006x-1971000000-4e30b067ec25f0d63da2
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  50.478 1393 10
  65.725 3891 27
  66.637 1427 10
  74.827 2640 18
  75.660 1563 11
  82.701 22680 155
  84.329 3187 22
  104.348 10120 69
  105.238 1445 10
  106.795 1706 12
  113.861 3011 21
  122.098 1787 12
  123.139 3311 23
  124.213 2151 15
  142.748 146400 999
  147.186 3203 22
  153.827 1744 12
  154.860 1761 12
  161.081 19280 132
  162.512 2184 15
  163.525 1893 13
  166.798 3651 25
  170.798 2304 16
  173.703 1632 11
  178.679 1682 11
  179.403 3301 23
  181.152 2516 17
  183.126 4373 30
  197.098 1810 12
  200.486 7927 54
  202.225 2705 18
  203.173 1663 11
  206.401 11220 77
  208.795 2108 14
  209.442 2121 14
  210.690 2188 15
  219.032 2094 14
  219.735 2775 19
  221.158 75500 515
  226.996 36920 252
  229.474 2247 15
  234.905 2148 15
  238.805 8335 57
  239.625 1600 11
  242.586 6353 43
  249.508 1571 11
  250.563 1541 11
  258.660 4158 28
  259.562 2258 15
  267.630 2501 17
  268.507 1865 13
  277.625 7385 50
  281.252 1586 11
  286.285 1484 10
  287.430 1678 11
  296.298 1579 11
  306.797 3586 24
  315.057 1531 10
  315.832 4896 33
  316.346 1724 12
  317.162 1784 12
  325.094 2652 18
  325.811 1940 13
  334.381 1881 13
  345.521 7388 50
  354.788 4399 30
  363.482 2503 17
  364.385 2529 17
  365.275 2018 14
  373.806 2344 16
  380.542 1462 10
//