ACCESSION: MSBNK-Washington_State_Univ-BML00505
RECORD_TITLE: Gibberellic Acid; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.643

CH$NAME: Gibberellic Acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₂O₆
CH$EXACT_MASS: 346.141638
CH$SMILES: CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O
CH$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)
CH$LINK: CAS 77-06-5
CH$LINK: CHEMSPIDER 455898
CH$LINK: PUBCHEM CID:522636
CH$LINK: INCHIKEY IXORZMNAPKEEDV-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.730
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 345
MS$FOCUSED_ION: PRECURSOR_M/Z 345.1343
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0069000000-b3e65e717fd16df5154d
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  239.2232 60 35
  239.5189 34 20
  239.666 44 25
  241.1216 39 23
  242.1269 49 28
  255.137 150 87
  257.1576 323 187
  271.0975 598 346
  283.1364 388 224
  301.1439 502 290
  301.1971 63 36
  327.1245 79 46
  327.1717 40 23
  345.1345 1729 999
//