ACCESSION: MSBNK-RIKEN-PR020139
RECORD_TITLE: Gibberellin A3; 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$NAME: Gibberellin A3
CH$NAME: Gibberellic acid
CH$NAME: Gibberellin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₂O₆
CH$EXACT_MASS: 346.14164
CH$SMILES: OC(=O)[C@H]([C@@]321)[C@]([H])([C@@](C)54)[C@](C=C[C@H](O)5)(OC(=O)4)[C@]([H])(CC[C@@](O)(C(=C)C3)C2)1
CH$IUPAC: InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
CH$LINK: CAS 77-06-5
CH$LINK: CHEBI 28833
CH$LINK: KEGG C01699
CH$LINK: NIKKAJI J8.602I
CH$LINK: PUBCHEM SID:4839 CID:439551
CH$LINK: INCHIKEY IXORZMNAPKEEDV-OBDJNFEBSA-N
CH$LINK: COMPTOX DTXSID0020656

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 4.3 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.05% HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B HCOOH(0.05% CH3CN)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 346
MS$FOCUSED_ION: PRECURSOR_M/Z 345
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.0

PK$SPLASH: splash10-0076-1592000000-08bd6776369f44c15040
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  54.626 2464 13
  64.328 4336 23
  65.235 3112 17
  70.469 12480 66
  71.199 3434 18
  73.619 1893 10
  74.450 2470 13
  80.375 3070 16
  82.650 17220 92
  93.991 1934 10
  103.508 4118 22
  104.489 2507 13
  113.146 3370 18
  119.296 2513 13
  122.646 2816 15
  142.879 188000 999
  145.419 4874 26
  151.085 1903 10
  152.079 1947 10
  154.766 7255 39
  160.516 4628 25
  161.310 10400 55
  169.287 2454 13
  170.282 2314 12
  172.544 2519 13
  180.790 4377 23
  182.482 14060 75
  183.543 4884 26
  185.618 2317 12
  199.560 2958 16
  200.550 5661 30
  201.157 13000 69
  208.163 2076 11
  209.096 2674 14
  211.601 4763 25
  213.091 12870 68
  218.194 1834 10
  219.151 5980 32
  220.616 36610 195
  221.208 91010 484
  226.491 3750 20
  227.027 61750 328
  227.691 3242 17
  230.674 2444 13
  237.241 3973 21
  238.421 8043 43
  239.208 101200 538
  257.329 23360 124
  258.769 2152 11
  267.874 1837 10
  270.441 11940 63
  273.356 3577 19
  283.207 21880 116
  296.192 2431 13
  300.641 24430 130
  301.378 5852 31
  315.337 3913 21
  318.786 9848 52
  326.951 2174 12
  327.525 2777 15
  335.027 2177 12
  344.628 10220 54
  345.217 36360 193
  353.267 3405 18
  363.194 2344 12
  372.330 2546 14
  373.225 1880 10
  392.309 2616 14
  393.177 2134 11
//