ACCESSION: MSBNK-RIKEN-PR020143
RECORD_TITLE: Gibberellin A4; 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$NAME: Gibberellin A4
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₄O₅
CH$EXACT_MASS: 332.16237
CH$SMILES: C=C([C@H]45)C[C@@](C5)([C@@H](C(O)=O)1)[C@@]([H])(CC4)[C@@](C3)(O2)[C@]([H])([C@@](C)([C@@H](O)C3)C(=O)2)1
CH$IUPAC: InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1
CH$LINK: CAS 468-44-0
CH$LINK: CHEBI 32902
CH$LINK: CHEMPDB GA4
CH$LINK: KEGG C11864
CH$LINK: NIKKAJI J4.736H
CH$LINK: PUBCHEM SID:14026 CID:443460
CH$LINK: INCHIKEY RSQSQJNRHICNNH-NFMPGMCNSA-N
CH$LINK: COMPTOX DTXSID20896861

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 9.75 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$SPLASH: splash10-03di-2494000000-5974c24be87f3dc90d56
PK$NUM_PEAK: 151
PK$PEAK: m/z int. rel.int.
  50.627 628.0 11
  57.081 2633 48
  58.716 780.0 14
  59.794 2494 45
  60.765 3482 63
  68.874 1542 28
  70.120 3195 58
  70.968 1336 24
  73.227 3163 57
  78.010 1101 20
  78.653 4536 82
  79.367 2871 52
  85.742 579.0 11
  86.956 886.0 16
  88.088 3224 58
  88.851 928.0 17
  94.151 678.0 12
  97.854 2542 46
  98.742 2318 42
  99.661 941.0 17
  102.891 625.0 11
  107.090 1420 26
  107.849 1484 27
  109.041 1111 20
  109.941 611.0 11
  116.712 2781 50
  117.581 3156 57
  118.766 1568 28
  126.429 4189 76
  127.278 3018 55
  136.063 3767 68
  136.979 2447 44
  137.779 758.0 14
  145.972 2918 53
  146.670 1670 30
  150.532 601.0 11
  153.588 710.0 13
  154.749 1802 33
  155.624 2358 43
  156.535 9531 173
  165.140 1221 22
  166.042 1466 27
  173.890 1377 25
  174.751 3946 72
  175.460 978.0 18
  178.399 828.0 15
  179.870 716.0 13
  183.029 882.0 16
  184.004 2409 44
  185.909 565.0 10
  191.606 888.0 16
  193.451 1663 30
  194.221 1338 24
  195.214 23880 433
  196.044 596.0 11
  197.097 986.0 18
  200.954 546.0 10
  202.020 1146 21
  202.801 551.0 10
  203.809 1398 25
  210.725 684.0 12
  213.092 55070 999
  213.937 930.0 17
  214.949 2273 41
  215.877 686.0 12
  222.703 1876 34
  223.470 888.0 16
  225.237 2110 38
  230.016 848.0 15
  231.126 684.0 12
  232.077 2045 37
  232.864 575.0 10
  234.111 702.0 13
  234.655 2241 41
  235.522 711.0 13
  238.930 25360 460
  239.805 1246 23
  241.870 558.0 10
  242.958 1081 20
  243.892 1691 31
  244.700 1377 25
  251.044 19040 345
  251.947 1076 20
  252.911 1355 25
  253.800 1163 21
  257.121 17850 324
  257.918 530.0 10
  258.923 1022 19
  262.896 1300 24
  267.230 730.0 13
  269.358 6396 116
  270.433 1252 23
  271.585 1815 33
  272.411 2159 39
  274.452 697.0 13
  279.986 697.0 13
  282.407 1361 25
  286.928 3810 69
  287.730 1088 20
  290.441 1639 30
  291.434 2398 44
  292.155 748.0 14
  292.871 554.0 10
  296.215 683.0 12
  300.241 1412 26
  305.094 824.0 15
  306.342 617.0 11
  309.860 1853 34
  310.899 1552 28
  311.690 1130 20
  312.487 8584 156
  313.330 6941 126
  314.566 673.0 12
  319.535 2125 39
  320.204 904.0 16
  324.996 806.0 15
  327.116 603.0 11
  328.533 1551 28
  329.138 527.0 10
  329.905 1168 21
  330.759 12660 230
  334.775 881.0 16
  338.115 619.0 11
  339.028 2174 39
  344.186 1257 23
  347.639 1187 22
  348.517 2989 54
  349.868 811.0 15
  352.361 807.0 15
  353.814 901.0 16
  357.260 976.0 18
  357.983 1751 32
  359.210 862.0 16
  361.213 706.0 13
  363.244 1165 21
  366.838 554.0 10
  367.502 2370 43
  368.383 2315 42
  369.841 605.0 11
  370.961 1382 25
  371.718 836.0 15
  376.455 573.0 10
  378.287 901.0 16
  379.631 872.0 16
  383.639 829.0 15
  386.384 1622 29
  387.473 3143 57
  388.181 939.0 17
  391.826 673.0 12
  395.834 1913 35
  396.920 778.0 14
//