ACCESSION: MSBNK-RIKEN-PR020149
RECORD_TITLE: Gibberellin A8; 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$NAME: Gibberellin A8
CH$NAME: 2beta-Hydroxygibberellin 1
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₄O₇
CH$EXACT_MASS: 364.15220
CH$SMILES: OC(=O)C(C321)C([H])(C(C)54)C(CC(O)C(O)5)(OC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1
CH$IUPAC: InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1
CH$LINK: CHEBI 28861
CH$LINK: KEGG C03579
CH$LINK: PUBCHEM SID:6371 CID:440051
CH$LINK: INCHIKEY WZRRJZYYGOOHRC-UQJCXHNCSA-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 2.84 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.05% HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B HCOOH(0.05% CH3CN)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 364
MS$FOCUSED_ION: PRECURSOR_M/Z 363
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.0

PK$SPLASH: splash10-004i-0390000000-07455e1c59c3add62215
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.929 75290 102
  72.608 27680 38
  109.419 13340 18
  118.602 134600 183
  119.303 34390 47
  158.980 8023 11
  160.670 121700 165
  168.688 8157 11
  171.113 7725 10
  183.459 14080 19
  190.459 24390 33
  201.586 9057 12
  239.319 30580 41
  246.610 7288 10
  256.446 58210 79
  257.487 78830 107
  274.394 22240 30
  275.032 736400 999
  300.749 20800 28
  318.908 42540 58
  362.847 9784 13
//