ACCESSION: MSBNK-RIKEN-PR020157
RECORD_TITLE: Gibberellin A20; 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$NAME: Gibberellin A20
CH$NAME: Gibberellin 20
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₄O₅
CH$EXACT_MASS: 332.16237
CH$SMILES: OC(=O)C(C321)C([H])(C(C)54)C(CCC5)(OC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1
CH$IUPAC: InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1
CH$LINK: CHEBI 27742
CH$LINK: KEGG C02035
CH$LINK: PUBCHEM SID:5128 CID:439635
CH$LINK: INCHIKEY OXFPYCSNYOFUCH-KQBHUUJHSA-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 7.52 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.05% HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B HCOOH(0.05% CH3CN)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 332
MS$FOCUSED_ION: PRECURSOR_M/Z 331
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.0

PK$SPLASH: splash10-0002-6987000000-1fd9891f42f390f0066b
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
  52.472 2059 55
  53.916 354.9 10
  54.975 1329 36
  56.168 799.4 21
  61.801 2658 71
  62.627 1430 38
  63.403 904.2 24
  70.559 1736 47
  71.541 2585 69
  72.244 410.1 11
  75.752 373.8 10
  77.245 917.5 25
  83.400 19660 528
  86.073 1604 43
  89.503 562.1 15
  93.712 1998 54
  94.273 1225 33
  95.243 1310 35
  96.027 801.9 22
  98.619 24950 670
  100.516 516.0 14
  103.460 696.9 19
  110.120 1743 47
  110.681 394.1 11
  111.242 920.9 25
  112.662 1326 36
  114.734 535.9 14
  117.989 803.3 22
  119.093 11140 299
  123.065 1318 35
  126.872 972.2 26
  127.433 3704 99
  131.917 611.0 16
  132.618 644.7 17
  133.529 651.2 17
  137.278 486.1 13
  142.496 2821 76
  143.197 486.8 13
  147.189 37210 999
  151.102 2147 58
  151.865 4482 120
  155.697 1137 31
  157.135 437.8 12
  161.617 810.9 22
  166.814 803.4 22
  167.568 418.0 11
  171.559 2299 62
  173.169 7237 194
  174.359 948.7 25
  175.187 717.8 19
  176.054 1216 33
  176.807 515.2 14
  184.249 2031 55
  190.196 1454 39
  191.158 3889 104
  192.698 945.3 25
  200.472 2336 63
  201.446 415.9 11
  207.451 393.8 11
  208.933 535.1 14
  209.694 469.8 13
  211.013 568.6 15
  211.871 1536 41
  216.698 463.6 12
  219.310 977.4 26
  220.145 984.9 26
  220.976 550.1 15
  222.143 848.3 23
  222.994 638.7 17
  223.764 475.3 13
  224.678 16360 439
  228.001 392.7 11
  228.660 1215 33
  230.332 1240 33
  231.318 2212 59
  232.018 472.6 13
  232.577 960.8 26
  239.222 829.8 22
  239.991 3754 101
  240.913 1471 39
  241.872 389.8 10
  247.858 2380 64
  248.943 1268 34
  249.852 727.7 20
  256.000 720.5 19
  257.055 1603 43
  258.470 895.4 24
  259.968 2509 67
  267.752 511.2 14
  268.591 5326 143
  269.430 426.5 11
  275.965 1927 52
  276.841 1234 33
  278.042 796.1 21
  279.259 594.9 16
  286.549 20500 550
  287.778 4472 120
  288.796 748.2 20
  296.012 2027 54
  296.625 3948 106
  297.521 1839 49
  300.432 396.9 11
  306.061 3447 93
  306.854 1912 51
  307.727 2082 56
  315.217 632.0 17
  315.797 5288 142
  316.476 2411 65
  321.228 604.6 16
  324.459 1345 36
  325.282 4830 130
  326.385 1520 41
  330.803 8856 238
  332.119 366.5 10
  334.524 3428 92
  335.625 3724 100
  336.324 1111 30
  337.233 490.9 13
  340.587 701.4 19
  344.130 4261 114
  344.850 5425 146
  345.758 550.8 15
  353.865 3486 94
  354.701 4014 108
  355.820 677.9 18
  360.829 697.3 19
  363.029 1159 31
  363.858 4344 117
  364.705 4044 109
  370.752 377.5 10
  372.469 1821 49
  373.361 2050 55
  379.939 517.5 14
  381.118 705.2 19
  382.509 2106 57
  383.703 1756 47
  384.896 1387 37
  390.976 506.1 14
  392.088 1954 52
  393.206 1130 30
//