ACCESSION: MSBNK-RIKEN-PR020166
RECORD_TITLE: Gibberellin A44; LC-ESI-QQ; MS2; CE:40.0 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$NAME: Gibberellin A44
CH$NAME: Gibberellin 44
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₆O₅
CH$EXACT_MASS: 346.17802
CH$SMILES: OC(=O)C(C321)C([H])(C(C)54)C(CCC5)(COC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1
CH$IUPAC: InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1
CH$LINK: CHEBI 28211
CH$LINK: KEGG C12308
CH$LINK: PUBCHEM SID:582699 CID:443756
CH$LINK: INCHIKEY KSBJAONOPKRVRR-YTJHIPEWSA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 eV
AC$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 7.71 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$SPLASH: splash10-0a4v-6957000000-3fcab8c3dabf9274a09c
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  50.763 858.6 16
  51.463 617.3 11
  58.836 2458 45
  59.538 6813 124
  60.980 1578 29
  66.699 1585 29
  67.611 1107 20
  68.875 12880 234
  70.770 16740 304
  75.202 2659 48
  75.752 570.8 10
  76.506 3341 61
  77.998 716.4 13
  84.891 3053 56
  91.678 850.4 15
  96.868 31480 572
  98.109 2156 39
  99.266 5021 91
  100.024 780.1 14
  107.666 2642 48
  108.858 54950 999
  113.643 736.9 13
  114.425 1629 30
  116.493 2170 39
  117.270 1864 34
  117.997 1809 33
  122.877 828.1 15
  123.788 2178 40
  124.700 1217 22
  132.208 1393 25
  133.108 2123 39
  136.654 594.5 11
  137.427 682.6 12
  138.956 1474 27
  140.114 645.5 12
  147.433 2473 45
  148.682 1287 23
  155.244 932.2 17
  156.224 2692 49
  157.188 2661 48
  157.813 523.6 10
  165.376 1272 23
  170.655 1871 34
  171.513 745.2 14
  172.469 952.9 17
  174.664 1137 21
  179.509 1134 21
  180.380 1143 21
  185.209 34130 620
  188.364 1830 33
  189.199 3067 56
  189.993 2159 39
  194.448 1343 24
  195.358 1172 21
  200.536 652.2 12
  203.830 2518 46
  204.594 3756 68
  205.363 1911 35
  208.438 826.2 15
  214.044 5734 104
  223.888 831.3 15
  227.321 1477 27
  228.795 655.6 12
  229.646 579.8 11
  233.487 1273 23
  236.354 639.8 12
  236.984 1767 32
  242.299 696.1 13
  243.208 2078 38
  243.957 914.1 17
  245.376 1074 20
  246.495 1046 19
  251.849 1952 35
  252.500 3659 67
  253.348 17930 326
  254.257 945.7 17
  261.473 1222 22
  262.369 2037 37
  267.802 647.9 12
  268.750 655.9 12
  271.135 734.7 13
  272.017 690.1 13
  273.474 910.3 17
  282.924 750.4 14
  283.577 10780 196
  284.566 1905 35
  292.291 3008 55
  293.340 3127 57
  294.114 1260 23
  300.260 547.3 10
  300.917 686.9 12
  301.867 4267 78
  303.056 1147 21
  308.295 1457 26
  309.556 641.1 12
  310.832 1110 20
  311.989 1153 21
  312.701 726.5 13
  316.524 666.1 12
  318.283 652.9 12
  320.599 837.5 15
  321.368 771.6 14
  330.454 1978 36
  331.255 1254 23
  339.399 1572 29
  340.517 2527 46
  341.216 921.9 17
  344.920 48420 880
  348.706 2788 51
  349.392 4705 86
  350.274 1740 32
  357.229 2438 44
  358.547 4022 73
  359.459 3764 68
  365.571 563.8 10
  368.129 4894 89
  369.042 2371 43
  377.023 1581 29
  377.973 4101 75
  379.032 2543 46
  384.377 587.4 11
  386.993 2020 37
  388.036 2286 42
  388.771 1627 30
  396.798 6238 113
  397.958 3384 62
  398.600 1337 24
//