ACCESSION: MSBNK-RIKEN-PR020154
RECORD_TITLE: Gibberellin A19; 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$NAME: Gibberellin A19
CH$NAME: Gibberellin 19
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₆O₆
CH$EXACT_MASS: 362.17294
CH$SMILES: OC(=O)C(C)(C4)C([H])(C(C(O)=O)1)C(C=O)(CC4)C([H])(C3)C(C2)(CC(O)(C3)C(=C)2)1
CH$IUPAC: InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1
CH$LINK: CHEBI 28731
CH$LINK: KEGG C02034
CH$LINK: PUBCHEM SID:5127 CID:439634
CH$LINK: INCHIKEY VNCQCPQAMDQEBY-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 7.2 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.05% HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B HCOOH(0.05% CH3CN)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 362
MS$FOCUSED_ION: PRECURSOR_M/Z 361
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.0

PK$SPLASH: splash10-0ir0-0596000000-131b59db99d35835f720
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  56.818 2057 12
  80.171 3403 20
  81.468 2088 12
  82.757 19060 114
  89.739 1808 11
  94.747 4387 26
  96.654 4366 26
  99.202 2729 16
  106.819 4417 26
  109.128 6475 39
  110.607 4609 28
  116.635 2905 17
  118.953 7202 43
  122.635 1716 10
  128.653 2235 13
  130.691 2316 14
  132.711 22350 134
  133.252 9120 54
  135.731 9144 55
  138.066 2762 17
  138.969 1753 10
  145.437 10660 64
  146.247 12490 75
  147.093 1887 11
  148.446 9913 59
  149.167 2439 15
  150.408 3079 18
  158.462 4254 25
  159.876 3914 23
  161.105 11420 68
  162.729 14830 89
  165.068 1742 10
  171.065 9425 56
  173.268 3213 19
  174.839 26170 156
  176.988 28710 172
  178.487 2104 13
  184.871 15040 90
  187.378 4596 27
  189.240 3181 19
  190.572 2711 16
  194.413 1760 11
  195.668 1928 12
  196.651 1861 11
  198.275 9663 58
  200.826 14710 88
  201.586 2653 16
  202.494 2944 18
  203.105 94790 566
  210.945 3057 18
  212.559 3826 23
  213.414 11570 69
  215.279 2234 13
  224.266 1686 10
  226.345 1657 10
  229.129 44560 266
  229.645 4272 26
  231.237 10200 61
  234.590 3821 23
  237.730 2485 15
  241.441 6983 42
  243.790 2241 13
  244.722 1613 10
  250.694 2878 17
  253.257 10180 61
  254.831 15730 94
  255.717 7651 46
  256.910 3576 21
  258.555 1906 11
  263.173 2018 12
  271.457 2991 18
  272.491 9086 54
  273.012 90950 543
  273.726 18350 110
  274.735 1608 10
  282.146 2256 13
  282.889 2595 16
  288.487 13630 81
  291.821 2337 14
  292.765 2735 16
  296.765 4639 28
  298.621 7869 47
  299.446 13920 83
  301.955 1647 10
  302.861 2068 12
  311.154 2199 13
  313.166 1898 11
  317.010 57450 343
  317.547 10050 60
  321.575 2534 15
  322.507 2081 12
  330.532 3209 19
  338.996 1851 11
  340.194 1973 12
  342.567 10780 64
  343.311 14950 89
  350.258 2527 15
  359.446 2214 13
  360.828 167200 999
  361.703 17820 106
  368.547 1841 11
  369.420 2974 18
  370.367 1643 10
  378.283 1616 10
  379.110 2145 13
  387.865 1730 10
  388.654 1671 10
  389.522 1756 10
  397.940 2150 13
//