ACCESSION: MSBNK-RIKEN-PR020142
RECORD_TITLE: Gibberellin A4; 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$NAME: Gibberellin A4
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₄O₅
CH$EXACT_MASS: 332.16237
CH$SMILES: C=C([C@H]45)C[C@@](C5)([C@@H](C(O)=O)1)[C@@]([H])(CC4)[C@@](C3)(O2)[C@]([H])([C@@](C)([C@@H](O)C3)C(=O)2)1
CH$IUPAC: InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1
CH$LINK: CAS 468-44-0
CH$LINK: CHEBI 32902
CH$LINK: CHEMPDB GA4
CH$LINK: KEGG C11864
CH$LINK: NIKKAJI J4.736H
CH$LINK: PUBCHEM SID:14026 CID:443460
CH$LINK: INCHIKEY RSQSQJNRHICNNH-NFMPGMCNSA-N
CH$LINK: COMPTOX DTXSID20896861

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 9.75 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$SPLASH: splash10-001i-0096000000-b6710179e9a52a24a5ec
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  57.761 1534 10
  58.912 1958 12
  60.958 4825 30
  72.374 3546 22
  96.746 1745 11
  97.585 2176 14
  116.620 1916 12
  136.512 2515 16
  137.371 1554 10
  144.990 2177 14
  154.480 2494 15
  155.279 1863 12
  169.044 7628 47
  174.189 2240 14
  175.062 2552 16
  182.468 7379 46
  187.404 2801 17
  193.021 1652 10
  193.702 1539 10
  202.242 2222 14
  203.183 1555 10
  212.161 1710 11
  213.152 44520 276
  214.491 1831 11
  224.553 17630 109
  225.342 60330 375
  232.748 1752 11
  240.782 1760 11
  242.743 56230 349
  243.528 19930 124
  250.438 1703 11
  251.060 9230 57
  251.976 1963 12
  254.088 3040 19
  256.573 15570 97
  257.405 30570 190
  260.998 2103 13
  266.699 8356 52
  268.917 83280 517
  269.627 8845 55
  271.431 2039 13
  285.089 2494 15
  286.990 32540 202
  287.668 8554 53
  289.359 1941 12
  291.035 1656 10
  299.193 1857 12
  309.476 2606 16
  310.403 1830 11
  312.483 5178 32
  313.079 39260 244
  327.699 1615 10
  328.898 2080 13
  330.515 58290 362
  331.123 160900 999
  331.642 2394 15
  347.417 2811 17
  348.654 1673 10
  357.198 1716 11
  365.980 1792 11
  375.778 1815 11
  377.074 1999 12
  385.664 1541 10
  387.155 2118 13
  395.669 2171 13
//