ACCESSION: MSBNK-RIKEN-PR020151
RECORD_TITLE: Gibberellin A9; 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$NAME: Gibberellin A9
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₄O₄
CH$EXACT_MASS: 316.16746
CH$SMILES: C=C([C@H]45)C[C@@](C5)([C@@H](C(O)=O)1)[C@@]([H])(CC4)[C@@](C3)(O2)[C@]([H])([C@@](C)(CC3)C(=O)2)1
CH$IUPAC: InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1
CH$LINK: CAS 427-77-0
CH$LINK: CHEBI 29605
CH$LINK: KEGG C11863
CH$LINK: NIKKAJI J4.735J
CH$LINK: PUBCHEM SID:14025 CID:443456
CH$LINK: INCHIKEY MHVYWTXXZIFXDT-YGNOGLJPSA-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 11.43 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.05% HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B HCOOH(0.05% CH3CN)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 316
MS$FOCUSED_ION: PRECURSOR_M/Z 315
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.0

PK$SPLASH: splash10-03k9-0159000000-fe0b70040556ed544f91
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  53.104 1949 13
  62.656 1567 10
  72.229 2038 13
  73.684 2156 14
  82.874 1494 10
  91.644 2025 13
  111.648 1982 13
  119.809 1701 11
  121.017 1998 13
  128.111 1924 13
  129.076 1826 12
  130.648 2281 15
  139.888 1867 12
  148.713 2014 13
  156.987 2185 14
  167.029 2188 14
  168.096 1813 12
  169.039 2005 13
  176.991 1690 11
  178.503 1891 12
  179.637 1649 11
  188.057 1620 11
  205.037 1510 10
  224.661 2343 15
  234.148 1523 10
  252.513 2896 19
  253.325 8533 56
  263.662 1507 10
  265.381 1485 10
  271.084 84020 550
  271.680 4699 31
  284.761 2253 15
  294.354 1750 11
  302.463 2084 14
  303.526 3099 20
  314.943 152600 999
  315.572 5505 36
  323.187 1663 11
  342.433 1876 12
  351.345 1979 13
  360.165 1693 11
  397.876 1602 10
  398.826 2305 15
//