MassBank Record: MSBNK-Washington_State_Univ-BML00497
ACCESSION: MSBNK-Washington_State_Univ-BML00497
RECORD_TITLE: Gibberellic Acid; LC-ESI-QTOF; MS2; CE 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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: splash10-0002-0049000000-00cf793577c3b9df7a3e
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
221.1743 70 7
227.1039 151 15
239.1434 4607 465
239.1935 98 10
239.3172 61 6
257.1544 161 16
271.0997 101 10
283.1361 222 22
301.1434 265 27
327.1251 75 8
345.1336 9902 999
//
system version 2.2.6-SNAPSHOT