ACCESSION: MSBNK-RIKEN-PR020165
RECORD_TITLE: Gibberellin A44; 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$NAME: Gibberellin A44
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$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 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$SPLASH: splash10-0f6t-2398000000-82eb24db9ce6852592fd
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  54.485 1348 10
  58.623 1627 12
  59.978 1906 14
  68.220 1484 11
  69.019 1951 14
  70.477 11510 82
  71.196 4623 33
  78.215 2726 20
  79.085 3034 22
  82.480 23350 167
  83.174 1373 10
  84.944 6750 48
  87.556 1740 12
  92.454 2583 19
  97.133 1454 10
  104.259 2478 18
  105.068 5748 41
  106.760 7783 56
  108.805 4449 32
  116.976 1719 12
  117.857 1747 13
  118.869 2075 15
  125.464 1364 10
  126.354 2610 19
  128.862 1821 13
  132.981 1676 12
  134.000 4954 36
  135.118 7560 54
  136.236 2416 17
  146.012 3854 28
  148.898 4557 33
  153.076 1786 13
  155.676 1343 10
  157.555 1405 10
  166.053 1450 10
  168.265 2873 21
  173.948 1519 11
  174.797 9954 71
  175.714 1882 13
  176.771 1556 11
  182.797 7647 55
  184.055 2422 17
  188.887 6422 46
  189.575 1349 10
  193.717 2272 16
  196.683 5116 37
  201.410 2077 15
  202.860 20050 144
  204.866 20010 143
  205.530 4343 31
  211.740 3802 27
  212.834 4241 30
  213.745 2417 17
  214.927 2819 20
  223.350 2648 19
  224.196 1441 10
  228.740 14440 103
  229.549 2991 21
  231.702 1380 10
  232.577 3429 25
  233.406 1609 12
  235.169 1759 13
  236.579 1696 12
  237.604 3877 28
  241.671 1710 12
  242.572 2969 21
  252.323 2978 21
  253.154 16340 117
  254.915 12440 89
  256.502 9216 66
  258.504 2506 18
  262.380 1469 11
  271.020 29790 213
  272.426 5996 43
  272.985 12520 90
  273.591 30950 222
  279.796 1379 10
  280.591 5004 36
  283.013 2017 14
  288.709 1341 10
  289.730 2232 16
  298.454 9846 71
  299.132 32440 232
  301.017 37050 266
  301.762 10120 73
  309.997 1616 12
  318.956 2311 17
  327.716 1579 11
  328.645 2095 15
  329.387 3684 26
  338.485 2213 16
  344.460 23480 168
  345.164 139400 999
  345.728 7615 55
  347.586 1598 11
  348.313 1442 10
  366.814 1422 10
  368.484 2019 14
  377.199 2181 16
  378.021 1441 10
  386.276 3350 24
  387.220 2147 15
  395.621 1495 11
//