ACCESSION: MSBNK-RIKEN-PR020156
RECORD_TITLE: Gibberellin A20; LC-ESI-QQ; MS2; CE:20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$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$SPLASH: splash10-001i-0069000000-b5bf6729be3586e43cb5
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  83.033 13690 17
  144.727 9647 12
  146.700 16620 21
  170.959 17880 23
  172.524 8792 11
  173.224 19430 25
  224.994 64300 82
  225.618 8600 11
  242.547 24930 32
  243.328 59790 76
  269.363 41350 53
  286.575 19470 25
  287.141 395600 506
  287.692 50050 64
  313.014 19940 25
  330.421 28840 37
  331.022 781800 999
  331.609 89180 114
//