ACCESSION: MSBNK-RIKEN-PR020145
RECORD_TITLE: Gibberellin A5; 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$NAME: Gibberellin A5
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₂O₅
CH$EXACT_MASS: 330.14672
CH$SMILES: OC(=O)C(C321)C([H])(C(C)54)C(CC=C5)(OC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1
CH$IUPAC: InChI=1S/C19H22O5/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/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1
CH$LINK: CAS 561-56-8
CH$LINK: CHEBI 29598
CH$LINK: KEGG C11871
CH$LINK: NIKKAJI J4.739B
CH$LINK: PUBCHEM SID:14033 CID:443464
CH$LINK: INCHIKEY ZOWHLBOPCIHIHW-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 7.48 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.05% HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B HCOOH(0.05% CH3CN)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 330
MS$FOCUSED_ION: PRECURSOR_M/Z 329
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.0

PK$SPLASH: splash10-0006-0963000000-ba6f2e27c257e472839a
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  70.803 70770 65
  82.529 21910 20
  84.698 23260 21
  104.924 257100 235
  122.918 100700 92
  142.715 26890 25
  144.337 38970 36
  144.929 1092000 999
  145.482 52850 48
  148.620 33690 31
  156.748 13280 12
  160.987 12870 12
  171.162 11250 10
  222.533 27270 25
  223.146 227400 208
  238.893 81750 75
  239.564 10730 10
  241.076 265400 243
  266.462 25440 23
  267.096 88320 81
  267.658 25970 24
  285.001 350200 320
  285.605 15480 14
  328.508 91550 84
  329.082 531800 487
  329.685 16590 15
//