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MassBank Record: PR020153

Gibberellin A19; LC-ESI-QQ; MS2; CE:20.0 eV; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR020153
RECORD_TITLE: Gibberellin A19; 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$NAME: Gibberellin A19
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 565 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$SPLASH: splash10-03di-0009000000-24966104ce5b1ddb2c32
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  228.867 37310 13
  273.205 97530 35
  317.131 190300 69
  360.477 293500 106
  361.083 2769000 999
  361.622 154000 56
//

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