ACCESSION: MSBNK-RIKEN-PR020137
RECORD_TITLE: Gibberellin A1; 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$NAME: Gibberellin A1
CH$NAME: Gibberellin 1
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₄O₆
CH$EXACT_MASS: 348.15729
CH$SMILES: OC(=O)C(C321)C([H])(C(C)54)C(CCC(O)5)(OC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1
CH$IUPAC: InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
CH$LINK: CAS 545-97-1
CH$LINK: CHEBI 27717
CH$LINK: KEGG C00859
CH$LINK: PUBCHEM SID:4116 CID:439329
CH$LINK: INCHIKEY JLJLRLWOEMWYQK-OBDJNFEBSA-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 4.71 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.05% HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B HCOOH(0.05% CH3CN)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 348
MS$FOCUSED_ION: PRECURSOR_M/Z 347
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.0

PK$SPLASH: splash10-004i-1690000000-025a018a87469030d73e
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  52.957 2441 14
  68.727 7690 44
  70.908 9151 53
  72.632 15370 88
  73.227 6060 35
  82.799 24030 138
  92.908 2192 13
  94.359 5238 30
  98.884 3396 20
  105.172 5895 34
  106.887 2055 12
  108.436 4448 26
  109.139 1770 10
  118.664 3421 20
  127.601 2899 17
  132.452 9781 56
  136.179 1925 11
  137.287 4596 26
  143.389 2174 13
  144.497 18620 107
  145.035 79900 460
  148.812 2761 16
  156.923 37060 213
  157.485 7258 42
  160.359 3018 17
  161.111 8387 48
  162.651 12470 72
  169.027 10620 61
  170.952 15880 91
  172.418 9805 56
  173.053 36920 212
  177.369 5569 32
  180.950 4948 28
  184.573 3394 20
  185.094 43370 249
  188.516 13570 78
  189.367 6042 35
  191.430 3348 19
  197.387 7902 45
  198.766 24020 138
  199.720 36740 211
  200.754 15930 92
  201.521 10550 61
  203.033 13120 75
  203.622 1716 10
  210.961 12740 73
  212.825 26120 150
  217.541 2431 14
  220.853 7829 45
  223.252 3457 20
  225.103 2872 17
  228.563 84010 483
  229.238 173700 999
  232.917 1949 11
  236.776 3472 20
  239.190 5265 30
  240.285 3886 22
  241.437 34210 197
  244.753 7073 41
  247.690 5030 29
  255.135 3634 21
  256.601 15150 87
  257.535 4614 27
  258.603 2425 14
  259.243 20320 117
  260.417 1700 10
  267.517 4875 28
  272.480 3295 19
  273.197 83840 482
  284.459 4500 26
  285.173 69660 401
  289.469 1876 11
  297.489 2501 14
  298.415 1908 11
  299.436 1845 11
  302.288 6186 36
  303.342 12080 69
  329.559 10620 61
  346.344 4026 23
  347.155 6627 38
  363.839 1764 10
  377.737 2312 13
  392.816 2149 12
//